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CHEMBRIDGE-ZINC03904833

 MMsINC code: MMs00757433
Type: Neutral
Formula: C19H18N4O4
SMILES:   O1CCCC1CNc1ccc(cc1[N+](=O)[O-])-c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C19H18N4O4/c24-23(25)17-11-14(8-9-16(17)20-12-15-7-4-10-26-15)19-22-21-18(27-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,20H,4,7,10,12H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=115.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -7.31928  SlogP: 3.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134938  Sterimol/B1: 3.063  Sterimol/B2: 3.2439  Sterimol/B3: 3.32176
  Sterimol/B4: 7.71187  Sterimol/L: 20.0914 
 
 Surface and Volume Properties
  Accessible surface: 634.94  Positive charged surface: 363.307  Negative charged surface: 271.633  Volume: 334.875
  Hydrophobic surface: 481.718  Hydrophilic surface: 153.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.