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NCID-ZINC01559616

 MMsINC code: MMs02222329
Type: Neutral
Formula: C7H9N3
SMILES:   n1cc(ccc1)\C=N\NC
InChI:   InChI=1/C7H9N3/c1-8-10-6-7-3-2-4-9-5-7/h2-6,8H,1H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: 0.07509  SlogP: 0.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973791  Sterimol/B1: 2.37404  Sterimol/B2: 2.37595  Sterimol/B3: 3.12059
  Sterimol/B4: 4.03097  Sterimol/L: 12.2093 
 
 Surface and Volume Properties
  Accessible surface: 347.781  Positive charged surface: 284.637  Negative charged surface: 63.1443  Volume: 144.125
  Hydrophobic surface: 279.966  Hydrophilic surface: 67.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02222330
NCID-ZINC01559616