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PUBCHEM-ZINC06584598

 MMsINC code: MMs03809428
Type: Neutral
Formula: C12H11N5O
SMILES:   O1CC1Cn1c2ncnc(-n3cccc3)c2nc1
InChI:   InChI=1/C12H11N5O/c1-2-4-16(3-1)11-10-12(14-7-13-11)17(8-15-10)5-9-6-18-9/h1-4,7-9H,5-6H2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -2.12978  SlogP: 1.2822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488547  Sterimol/B1: 2.87768  Sterimol/B2: 2.97495  Sterimol/B3: 3.11028
  Sterimol/B4: 6.25854  Sterimol/L: 14.7465 
 
 Surface and Volume Properties
  Accessible surface: 458.244  Positive charged surface: 291.829  Negative charged surface: 166.414  Volume: 224.25
  Hydrophobic surface: 327.683  Hydrophilic surface: 130.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.