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AURORAFEINCHEMIE-ZINC06666895

 MMsINC code: MMs00479314
Type: Neutral
Formula: C10H9N3
SMILES:   n1nc(N)ccc1-c1ccccc1
InChI:   InChI=1/C10H9N3/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.203 g/mol  logS: -2.54688  SlogP: 1.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13593e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0996  Sterimol/B3: 3.61324
  Sterimol/B4: 3.70039  Sterimol/L: 12.8309 
 
 Surface and Volume Properties
  Accessible surface: 366.06  Positive charged surface: 191.484  Negative charged surface: 169.041  Volume: 169.875
  Hydrophobic surface: 249.031  Hydrophilic surface: 117.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.