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ACROSORGANICS-ZINC06661295

 MMsINC code: MMs00018907
Type: Neutral
Formula: C6H9N3
SMILES:   N(N)c1ccccc1N
InChI:   InChI=1/C6H9N3/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.80657  SlogP: 0.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720434  Sterimol/B1: 2.11525  Sterimol/B2: 2.18227  Sterimol/B3: 3.51633
  Sterimol/B4: 5.02021  Sterimol/L: 9.7622 
 
 Surface and Volume Properties
  Accessible surface: 303.164  Positive charged surface: 196.241  Negative charged surface: 106.923  Volume: 125.5
  Hydrophobic surface: 164.327  Hydrophilic surface: 138.837
 
 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.