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IBS-ZINC02348458

 MMsINC code: MMs01839590
Type: Ionized
Formula: C18H21N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(CC(C)C)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C18H22N4O4/c1-11(2)10-15(17(24)21-9-5-8-14(21)18(25)26)22-16(23)12-6-3-4-7-13(12)19-20-22/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,25,26)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.18939  SlogP: 1.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121883  Sterimol/B1: 3.21908  Sterimol/B2: 3.47575  Sterimol/B3: 4.21188
  Sterimol/B4: 9.08012  Sterimol/L: 15.2016 
 
 Surface and Volume Properties
  Accessible surface: 586.358  Positive charged surface: 335.817  Negative charged surface: 250.541  Volume: 332.125
  Hydrophobic surface: 431.769  Hydrophilic surface: 154.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01839589
IBS-ZINC02348458