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APOLLO-ZINC04287767

 MMsINC code: MMs00058433
Type: Neutral
Formula: C6H8N2O
SMILES:   OCc1ccc(nc1)N
InChI:   InChI=1/C6H8N2O/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: 0.0701  SlogP: 0.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03996  Sterimol/B1: 2.18388  Sterimol/B2: 2.44434  Sterimol/B3: 2.92877
  Sterimol/B4: 4.79262  Sterimol/L: 10.3872 
 
 Surface and Volume Properties
  Accessible surface: 301.537  Positive charged surface: 220.248  Negative charged surface: 81.2887  Volume: 121.375
  Hydrophobic surface: 147.529  Hydrophilic surface: 154.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.