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COMGENEX-ZINC06677530

 MMsINC code: MMs01179981
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1nccc1C(=O)N(Cc1[nH]cnc1C)c1ccccc1
InChI:   InChI=1/C15H14N4O2/c1-11-13(17-10-16-11)9-19(12-5-3-2-4-6-12)15(20)14-7-8-18-21-14/h2-8,10H,9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=127.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.88658  SlogP: 2.81952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113623  Sterimol/B1: 2.52989  Sterimol/B2: 4.46641  Sterimol/B3: 4.83569
  Sterimol/B4: 6.15141  Sterimol/L: 13.6233 
 
 Surface and Volume Properties
  Accessible surface: 468.106  Positive charged surface: 297.44  Negative charged surface: 170.665  Volume: 260.375
  Hydrophobic surface: 379.543  Hydrophilic surface: 88.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.