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PUBCHEM-ZINC05631186

 MMsINC code: MMs03329236
Type: Neutral
Formula: C15H15N3O5
SMILES:   O1CCCC1CNC(=O)\C(=C/c1cc([N+](=O)[O-])ccc1O)\C#N
InChI:   InChI=1/C15H15N3O5/c16-8-11(15(20)17-9-13-2-1-5-23-13)6-10-7-12(18(21)22)3-4-14(10)19/h3-4,6-7,13,19H,1-2,5,9H2,(H,17,20)/b11-6-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -3.54709  SlogP: 1.50258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850806  Sterimol/B1: 3.23122  Sterimol/B2: 3.9542  Sterimol/B3: 4.0801
  Sterimol/B4: 7.94571  Sterimol/L: 14.719 
 
 Surface and Volume Properties
  Accessible surface: 549.144  Positive charged surface: 324.666  Negative charged surface: 224.477  Volume: 280.75
  Hydrophobic surface: 323.132  Hydrophilic surface: 226.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.