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IBS-ZINC03985020

 MMsINC code: MMs01873173
Type: Neutral
Formula: C19H20N4O5
SMILES:   O=C1NC(=O)NC(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(OC(C)C)=O
InChI:   InChI=1/C19H20N4O5/c1-10(2)28-18(26)15(7-11-8-20-14-6-4-3-5-12(11)14)21-9-13-16(24)22-19(27)23-17(13)25/h3-6,8-10,15,20-21H,7H2,1-2H3,(H2,22,23,24,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -3.75875  SlogP: 0.87007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136148  Sterimol/B1: 3.71111  Sterimol/B2: 4.49173  Sterimol/B3: 6.12624
  Sterimol/B4: 6.21367  Sterimol/L: 15.0433 
 
 Surface and Volume Properties
  Accessible surface: 625.408  Positive charged surface: 380.01  Negative charged surface: 242.258  Volume: 347
  Hydrophobic surface: 335.43  Hydrophilic surface: 289.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.