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ENAMINE-ZINC03574556

 MMsINC code: MMs01515277
Type: Neutral
Formula: C15H13N3O4
SMILES:   Oc1ccc(cc1)C(=O)NNC(=C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H13N3O4/c1-10(12-3-2-4-13(9-12)18(21)22)16-17-15(20)11-5-7-14(19)8-6-11/h2-9,16,19H,1H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=107.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -3.98626  SlogP: 2.2057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000995169  Sterimol/B1: 2.15546  Sterimol/B2: 2.16793  Sterimol/B3: 2.64906
  Sterimol/B4: 6.14007  Sterimol/L: 18.3103 
 
 Surface and Volume Properties
  Accessible surface: 532.639  Positive charged surface: 228.288  Negative charged surface: 304.351  Volume: 267.875
  Hydrophobic surface: 309.799  Hydrophilic surface: 222.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.