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CHEMBLOCK-ZINC01428538

 MMsINC code: MMs00522403
Type: Neutral
Formula: C10H11N3
SMILES:   n1n(ccc1N)Cc1ccccc1
InChI:   InChI=1/C10H11N3/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -1.51497  SlogP: 1.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14819  Sterimol/B1: 2.83068  Sterimol/B2: 3.31745  Sterimol/B3: 4.41474
  Sterimol/B4: 4.71913  Sterimol/L: 11.3672 
 
 Surface and Volume Properties
  Accessible surface: 389.372  Positive charged surface: 243.687  Negative charged surface: 145.685  Volume: 178.625
  Hydrophobic surface: 272.99  Hydrophilic surface: 116.382
 
 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.