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CHEMBRIDGE-ZINC04132194

 MMsINC code: MMs00762582
Type: Neutral
Formula: C12H18N4O3
SMILES:   O1CCN(CC1)c1cc(NCCN)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N4O3/c13-3-4-14-10-1-2-11(16(17)18)12(9-10)15-5-7-19-8-6-15/h1-2,9,14H,3-8,13H2

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Potential Energy
Epot(MMFF94)=147.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -1.88182  SlogP: 0.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734738  Sterimol/B1: 3.5227  Sterimol/B2: 3.66074  Sterimol/B3: 4.25178
  Sterimol/B4: 5.40423  Sterimol/L: 14.387 
 
 Surface and Volume Properties
  Accessible surface: 492.642  Positive charged surface: 362.861  Negative charged surface: 129.781  Volume: 246.875
  Hydrophobic surface: 314.72  Hydrophilic surface: 177.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00762583
CHEMBRIDGE-ZINC04132194