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IBS-ZINC05210344

 MMsINC code: MMs01931605
Type: Ionized
Formula: C19H19N4O5-
SMILES:   O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C\NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,15,20-21H,7H2,1-2H3,(H,26,27)(H,22,24,28)/p-1/b13-9-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -3.50088  SlogP: -0.21083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156119  Sterimol/B1: 2.38259  Sterimol/B2: 4.91489  Sterimol/B3: 6.52761
  Sterimol/B4: 7.76388  Sterimol/L: 14.4506 
 
 Surface and Volume Properties
  Accessible surface: 595.637  Positive charged surface: 329.57  Negative charged surface: 262.963  Volume: 346.25
  Hydrophobic surface: 313.863  Hydrophilic surface: 281.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01931603
IBS-ZINC05210344