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PUBCHEM-ZINC05117094

 MMsINC code: MMs03204702
Type: Neutral
Formula: C12H20N4O4
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(NCCN)cc1
InChI:   InChI=1/C12H20N4O4/c13-3-4-14-11-2-1-10(9-12(11)16(19)20)15(5-7-17)6-8-18/h1-2,9,14,17-18H,3-8,13H2

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Potential Energy
Epot(MMFF94)=109.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.316 g/mol  logS: -1.18526  SlogP: -0.2436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701985  Sterimol/B1: 3.33533  Sterimol/B2: 3.8966  Sterimol/B3: 4.07996
  Sterimol/B4: 6.53177  Sterimol/L: 14.8387 
 
 Surface and Volume Properties
  Accessible surface: 523.789  Positive charged surface: 383.026  Negative charged surface: 140.763  Volume: 264.25
  Hydrophobic surface: 272.148  Hydrophilic surface: 251.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03204703
PUBCHEM-ZINC05117094