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IFLAB-ZINC05250507

 MMsINC code: MMs02082151
Type: Neutral
Formula: C11H12N6O
SMILES:   o1cccc1CNc1ncnc2n(nnc12)CC
InChI:   InChI=1/C11H12N6O/c1-2-17-11-9(15-16-17)10(13-7-14-11)12-6-8-4-3-5-18-8/h3-5,7H,2,6H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=39.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.258 g/mol  logS: -2.67243  SlogP: 1.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473831  Sterimol/B1: 2.70984  Sterimol/B2: 3.06604  Sterimol/B3: 3.77906
  Sterimol/B4: 5.70011  Sterimol/L: 15.6325 
 
 Surface and Volume Properties
  Accessible surface: 474.143  Positive charged surface: 301.328  Negative charged surface: 172.815  Volume: 225
  Hydrophobic surface: 302.116  Hydrophilic surface: 172.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.