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PUBCHEM-ZINC06241919

 MMsINC code: MMs03632793
Type: Neutral
Formula: C13H13N3O2
SMILES:   OC(=O)c1ccc(cc1)CNc1ncc(N)cc1
InChI:   InChI=1/C13H13N3O2/c14-11-5-6-12(16-8-11)15-7-9-1-3-10(4-2-9)13(17)18/h1-6,8H,7,14H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.69264  SlogP: 2.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550484  Sterimol/B1: 2.20913  Sterimol/B2: 2.48029  Sterimol/B3: 3.99215
  Sterimol/B4: 4.41889  Sterimol/L: 16.7795 
 
 Surface and Volume Properties
  Accessible surface: 474.949  Positive charged surface: 308.925  Negative charged surface: 166.025  Volume: 230.5
  Hydrophobic surface: 271.192  Hydrophilic surface: 203.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03632794
PUBCHEM-ZINC06241919