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IFLAB-ZINC03911076

 MMsINC code: MMs02006701
Type: Neutral
Formula: C17H14N4O5
SMILES:   O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc([N+](=O)[O-])cc1)c(cnc2C)CO
InChI:   InChI=1/C17H14N4O5/c1-9-15-13(10(8-22)7-19-9)6-14(16(18)23)17(26-15)20-11-2-4-12(5-3-11)21(24)25/h2-7,22H,8H2,1H3,(H2,18,23)/b20-17-

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Potential Energy
Epot(MMFF94)=92.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.322 g/mol  logS: -4.59428  SlogP: 2.04822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686154  Sterimol/B1: 2.39439  Sterimol/B2: 2.72937  Sterimol/B3: 4.24241
  Sterimol/B4: 9.29226  Sterimol/L: 16.309 
 
 Surface and Volume Properties
  Accessible surface: 557.673  Positive charged surface: 325.58  Negative charged surface: 232.093  Volume: 305.875
  Hydrophobic surface: 304.454  Hydrophilic surface: 253.219
 
 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.