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ACDBLOCKS-ZINC04234612

 MMsINC code: MMs00001966
Type: Neutral
Formula: C13H11N3
SMILES:   [nH]1nc(cc1N)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H11N3/c14-13-8-12(15-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=58.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -4.12612  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19744e-07  Sterimol/B1: 2.09787  Sterimol/B2: 2.09798  Sterimol/B3: 4.1385
  Sterimol/B4: 4.26018  Sterimol/L: 14.5486 
 
 Surface and Volume Properties
  Accessible surface: 430.158  Positive charged surface: 233.68  Negative charged surface: 185.406  Volume: 208.625
  Hydrophobic surface: 302.491  Hydrophilic surface: 127.667
 
 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.