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PUBCHEM-ZINC05140387

 MMsINC code: MMs03212135
Type: Neutral
Formula: C7H9N5
SMILES:   n1cnc2ncn(c2c1N)CC
InChI:   InChI=1/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.05905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.7253  SlogP: 0.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921574  Sterimol/B1: 2.10447  Sterimol/B2: 3.43856  Sterimol/B3: 3.81482
  Sterimol/B4: 4.78595  Sterimol/L: 10.6302 
 
 Surface and Volume Properties
  Accessible surface: 335.021  Positive charged surface: 247.36  Negative charged surface: 87.6609  Volume: 151.625
  Hydrophobic surface: 156.398  Hydrophilic surface: 178.623
 
 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.