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ACROSORGANICS-ZINC00191686

 MMsINC code: MMs00006489
Type: Neutral
Formula: C7H7N3O
SMILES:   O=C1Nc2cc(N)ccc2N1
InChI:   InChI=1/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.153 g/mol  logS: -1.32743  SlogP: 1.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89693e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09812  Sterimol/B3: 2.98403
  Sterimol/B4: 4.82782  Sterimol/L: 10.854 
 
 Surface and Volume Properties
  Accessible surface: 315.753  Positive charged surface: 205.499  Negative charged surface: 110.254  Volume: 133.625
  Hydrophobic surface: 135.545  Hydrophilic surface: 180.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.