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SIAL-ZINC00392343

 MMsINC code: MMs03912089
Type: Neutral
Formula: C6H7N3O
SMILES:   O=C(N)c1cnc(nc1)C
InChI:   InChI=1/C6H7N3O/c1-4-8-2-5(3-9-4)6(7)10/h2-3H,1H3,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.142 g/mol  logS: -0.53215  SlogP: -0.11608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149093  Sterimol/B1: 2.09862  Sterimol/B2: 2.51213  Sterimol/B3: 3.121
  Sterimol/B4: 4.11469  Sterimol/L: 10.6725 
 
 Surface and Volume Properties
  Accessible surface: 310.653  Positive charged surface: 217.689  Negative charged surface: 92.9642  Volume: 127
  Hydrophobic surface: 170.391  Hydrophilic surface: 140.262
 
 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: no related molecules available.