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NCID-ZINC05640213

 MMsINC code: MMs02481667
Type: Neutral
Formula: C6H9N3
SMILES:   N(/N)=C/1\N(C=CC=C\1)C
InChI:   InChI=1/C6H9N3/c1-9-5-3-2-4-6(9)8-7/h2-5H,7H2,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.76504  SlogP: 0.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788819  Sterimol/B1: 2.17609  Sterimol/B2: 2.50543  Sterimol/B3: 2.82464
  Sterimol/B4: 6.60461  Sterimol/L: 9.07979 
 
 Surface and Volume Properties
  Accessible surface: 309.448  Positive charged surface: 209.204  Negative charged surface: 100.244  Volume: 128.75
  Hydrophobic surface: 223.633  Hydrophilic surface: 85.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.