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NANOSIN-ZINC02913586

 MMsINC code: MMs02202352
Type: Neutral
Formula: C13H11N3
SMILES:   n1nn(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C13H11N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -2.81857  SlogP: 2.746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123909  Sterimol/B1: 2.19282  Sterimol/B2: 3.34923  Sterimol/B3: 4.64338
  Sterimol/B4: 5.26784  Sterimol/L: 12.3073 
 
 Surface and Volume Properties
  Accessible surface: 418.109  Positive charged surface: 211.007  Negative charged surface: 207.102  Volume: 210.125
  Hydrophobic surface: 349.2  Hydrophilic surface: 68.909
 
 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.