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NCID-ZINC05766224

 MMsINC code: MMs02496781
Type: Neutral
Formula: C14H19N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C/C(=N/O)/CCN1CCCCC1
InChI:   InChI=1/C14H19N3O4/c18-15-12(8-11-16-9-2-1-3-10-16)4-5-13-6-7-14(21-13)17(19)20/h4-7,18H,1-3,8-11H2/b5-4-,15-12+

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Potential Energy
Epot(MMFF94)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -3.39785  SlogP: 2.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569408  Sterimol/B1: 2.57804  Sterimol/B2: 4.48476  Sterimol/B3: 4.59407
  Sterimol/B4: 5.93422  Sterimol/L: 15.1281 
 
 Surface and Volume Properties
  Accessible surface: 523.735  Positive charged surface: 342.504  Negative charged surface: 181.231  Volume: 274.625
  Hydrophobic surface: 389.773  Hydrophilic surface: 133.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02496782
NCID-ZINC05766224