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COMGENEX-ZINC04766160

 MMsINC code: MMs01159327
Type: Neutral
Formula: C21H18N4O4
SMILES:   o1nc(nc1C1N(CCC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O4/c26-19(13-10-15-8-11-17(12-9-15)25(27)28)24-14-4-7-18(24)21-22-20(23-29-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,18H,4,7,14H2/b13-10+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=108.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -6.8402  SlogP: 4.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043477  Sterimol/B1: 2.32392  Sterimol/B2: 3.45621  Sterimol/B3: 3.69498
  Sterimol/B4: 8.9047  Sterimol/L: 20.3147 
 
 Surface and Volume Properties
  Accessible surface: 672.922  Positive charged surface: 333.045  Negative charged surface: 339.877  Volume: 355.375
  Hydrophobic surface: 521.106  Hydrophilic surface: 151.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.