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NCID-ZINC01718550

 MMsINC code: MMs02343873
Type: Neutral
Formula: C7H7N3
SMILES:   n1n(nc2c1cccc2)C
InChI:   InChI=1/C7H7N3/c1-10-8-6-4-2-3-5-7(6)9-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.05067  SlogP: 1.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154961  Sterimol/B1: 2.09799  Sterimol/B2: 2.51301  Sterimol/B3: 3.97707
  Sterimol/B4: 3.97724  Sterimol/L: 10.2432 
 
 Surface and Volume Properties
  Accessible surface: 314.902  Positive charged surface: 199.96  Negative charged surface: 114.942  Volume: 128.875
  Hydrophobic surface: 255.839  Hydrophilic surface: 59.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.