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PUBCHEM-ZINC04774767

 MMsINC code: MMs03169420
Type: Neutral
Formula: C16H18N4O5
SMILES:   OCCN(CCNc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H18N4O5/c21-12-11-18(14-5-7-16(8-6-14)20(24)25)10-9-17-13-1-3-15(4-2-13)19(22)23/h1-8,17,21H,9-12H2

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Potential Energy
Epot(MMFF94)=130.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -4.28101  SlogP: 2.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832203  Sterimol/B1: 2.47528  Sterimol/B2: 5.10475  Sterimol/B3: 5.15224
  Sterimol/B4: 6.70255  Sterimol/L: 17.3725 
 
 Surface and Volume Properties
  Accessible surface: 591.116  Positive charged surface: 311.74  Negative charged surface: 279.375  Volume: 309.75
  Hydrophobic surface: 354.3  Hydrophilic surface: 236.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.