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CHEMBLOCK-ZINC04474748

 MMsINC code: MMs00552752
Type: Neutral
Formula: C14H15N3O4
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1NC(=O)\C=C/C)\C=C/C
InChI:   InChI=1/C14H15N3O4/c1-3-5-13(18)15-11-8-7-10(17(20)21)9-12(11)16-14(19)6-4-2/h3-9H,1-2H3,(H,15,18)(H,16,19)/b5-3-,6-4-

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Potential Energy
Epot(MMFF94)=105.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -4.23255  SlogP: 2.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180909  Sterimol/B1: 2.44888  Sterimol/B2: 3.13844  Sterimol/B3: 4.18523
  Sterimol/B4: 7.53583  Sterimol/L: 16.0283 
 
 Surface and Volume Properties
  Accessible surface: 524.58  Positive charged surface: 278.707  Negative charged surface: 245.873  Volume: 265.125
  Hydrophobic surface: 351.989  Hydrophilic surface: 172.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.