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ACROSORGANICS-ZINC00165742

 MMsINC code: MMs00006367
Type: Neutral
Formula: C9H8N2
SMILES:   [nH]1cncc1-c1ccccc1
InChI:   InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.177 g/mol  logS: -2.38428  SlogP: 2.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2615e-06  Sterimol/B1: 2.09805  Sterimol/B2: 2.09831  Sterimol/B3: 3.60263
  Sterimol/B4: 3.94163  Sterimol/L: 11.3494 
 
 Surface and Volume Properties
  Accessible surface: 331.413  Positive charged surface: 210.824  Negative charged surface: 120.59  Volume: 148.625
  Hydrophobic surface: 285.003  Hydrophilic surface: 46.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00006368
ACROSORGANICS-ZINC00165742