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ACROSORGANICS-ZINC00157741

 MMsINC code: MMs00005762
Type: Neutral
Formula: C5H7N3
SMILES:   n1cccc(N)c1N
InChI:   InChI=1/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: 0.12024  SlogP: 0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.96817e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0976  Sterimol/B3: 3.39622
  Sterimol/B4: 3.99426  Sterimol/L: 8.32855 
 
 Surface and Volume Properties
  Accessible surface: 272.283  Positive charged surface: 198.872  Negative charged surface: 73.4101  Volume: 108
  Hydrophobic surface: 136.656  Hydrophilic surface: 135.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00005763
ACROSORGANICS-ZINC00157741