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ASINEX-ZINC04561403

 MMsINC code: MMs00352540
Type: Neutral
Formula: C14H20N4O3
SMILES:   O1CCN(CC1)c1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N4O3/c19-18(20)13-2-1-12(16-5-3-15-4-6-16)11-14(13)17-7-9-21-10-8-17/h1-2,11,15H,3-10H2

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Potential Energy
Epot(MMFF94)=214.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -2.23719  SlogP: 0.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914063  Sterimol/B1: 3.44221  Sterimol/B2: 3.82602  Sterimol/B3: 3.84029
  Sterimol/B4: 6.27656  Sterimol/L: 13.4998 
 
 Surface and Volume Properties
  Accessible surface: 506.788  Positive charged surface: 388.811  Negative charged surface: 117.978  Volume: 271.875
  Hydrophobic surface: 372.872  Hydrophilic surface: 133.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00352541
ASINEX-ZINC04561403