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KEYORGANICS-ZINC02576517

 MMsINC code: MMs02110980
Type: Neutral
Formula: C14H12N4O2
SMILES:   Oc1ccc(cc1)-c1nnc(n1N)-c1ccc(O)cc1
InChI:   InChI=1/C14H12N4O2/c15-18-13(9-1-5-11(19)6-2-9)16-17-14(18)10-3-7-12(20)8-4-10/h1-8,19-20H,15H2

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Potential Energy
Epot(MMFF94)=78.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.61073  SlogP: 1.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106822  Sterimol/B1: 2.30769  Sterimol/B2: 2.55706  Sterimol/B3: 2.77024
  Sterimol/B4: 5.12094  Sterimol/L: 16.4919 
 
 Surface and Volume Properties
  Accessible surface: 482.296  Positive charged surface: 272.47  Negative charged surface: 209.826  Volume: 243.625
  Hydrophobic surface: 304.325  Hydrophilic surface: 177.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.