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ASINEX-ZINC00086478

 MMsINC code: MMs00072426
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(C)c(-c2ccccc2)c1N
InChI:   InChI=1/C10H11N3/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.59283  SlogP: 1.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159716  Sterimol/B1: 2.02831  Sterimol/B2: 2.68858  Sterimol/B3: 3.73064
  Sterimol/B4: 6.90328  Sterimol/L: 11.0305 
 
 Surface and Volume Properties
  Accessible surface: 373.994  Positive charged surface: 230.468  Negative charged surface: 143.526  Volume: 177
  Hydrophobic surface: 263.774  Hydrophilic surface: 110.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.