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ASINEX-ZINC04218870

 MMsINC code: MMs00319137
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C(N1CCNCC1)c1ccncc1
InChI:   InChI=1/C10H13N3O/c14-10(9-1-3-11-4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -0.08266  SlogP: 0.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134304  Sterimol/B1: 2.78258  Sterimol/B2: 2.91021  Sterimol/B3: 3.6454
  Sterimol/B4: 5.0581  Sterimol/L: 11.4865 
 
 Surface and Volume Properties
  Accessible surface: 383.598  Positive charged surface: 307.499  Negative charged surface: 76.0997  Volume: 185.625
  Hydrophobic surface: 306.032  Hydrophilic surface: 77.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00319138
ASINEX-ZINC04218870