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KEYORGANICS-ZINC01402333

 MMsINC code: MMs02107376
Type: Neutral
Formula: C4H6N4
SMILES:   n1ccncc1NN
InChI:   InChI=1/C4H6N4/c5-8-4-3-6-1-2-7-4/h1-3H,5H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: 1.11933  SlogP: -0.2378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785433  Sterimol/B1: 2.11461  Sterimol/B2: 2.20185  Sterimol/B3: 3.58832
  Sterimol/B4: 3.81062  Sterimol/L: 9.68796 
 
 Surface and Volume Properties
  Accessible surface: 272.048  Positive charged surface: 225.872  Negative charged surface: 46.1758  Volume: 104.125
  Hydrophobic surface: 140.418  Hydrophilic surface: 131.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.