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PUBCHEM-ZINC03869972

 MMsINC code: MMs03079117
Type: Neutral
Formula: C6H9N3O
SMILES:   O=CC(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: 0.09904  SlogP: -0.52163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118756  Sterimol/B1: 2.46038  Sterimol/B2: 2.51022  Sterimol/B3: 3.35334
  Sterimol/B4: 4.6899  Sterimol/L: 10.7023 
 
 Surface and Volume Properties
  Accessible surface: 314.823  Positive charged surface: 243.883  Negative charged surface: 70.9393  Volume: 134.375
  Hydrophobic surface: 166.577  Hydrophilic surface: 148.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03079118
PUBCHEM-ZINC03869972