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ASINEX-ZINC05003686

 MMsINC code: MMs00433184
Type: Neutral
Formula: C13H13N3O6
SMILES:   Oc1cc(ccc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H13N3O6/c1-6-10(12(18)22-2)11(15-13(19)14-6)7-3-4-8(16(20)21)9(17)5-7/h3-5,11,17H,1-2H3,(H2,14,15,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -2.94584  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173984  Sterimol/B1: 2.82707  Sterimol/B2: 4.73204  Sterimol/B3: 5.01498
  Sterimol/B4: 5.82331  Sterimol/L: 12.9828 
 
 Surface and Volume Properties
  Accessible surface: 485.772  Positive charged surface: 284.9  Negative charged surface: 200.872  Volume: 254.625
  Hydrophobic surface: 253.25  Hydrophilic surface: 232.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.