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OAKWOOD-ZINC00901601

 MMsINC code: MMs02543080
Type: Neutral
Formula: C6H8N2O
SMILES:   O=C(n1ccnc1)CC
InChI:   InChI=1/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -0.47955  SlogP: 0.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351612  Sterimol/B1: 2.37613  Sterimol/B2: 2.37818  Sterimol/B3: 3.20505
  Sterimol/B4: 3.80838  Sterimol/L: 10.749 
 
 Surface and Volume Properties
  Accessible surface: 300.323  Positive charged surface: 210.304  Negative charged surface: 90.0184  Volume: 125.375
  Hydrophobic surface: 203.491  Hydrophilic surface: 96.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.