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CHEMBRIDGE-ZINC04688319

 MMsINC code: MMs00776997
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC
InChI:   InChI=1/C12H18N4O2/c1-2-14-11-9-10(3-4-12(11)16(17)18)15-7-5-13-6-8-15/h3-4,9,13-14H,2,5-8H2,1H3

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Potential Energy
Epot(MMFF94)=139.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.14197  SlogP: 1.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417106  Sterimol/B1: 2.57344  Sterimol/B2: 2.83587  Sterimol/B3: 3.32003
  Sterimol/B4: 7.7165  Sterimol/L: 13.0073 
 
 Surface and Volume Properties
  Accessible surface: 473.141  Positive charged surface: 329.305  Negative charged surface: 143.835  Volume: 240.25
  Hydrophobic surface: 319.017  Hydrophilic surface: 154.124
 
 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


MMs00776998
CHEMBRIDGE-ZINC04688319