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CHEMBRIDGE-ZINC04679110

 MMsINC code: MMs00776193
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1cc(N(C)C)ccc1N1CCNCC1
InChI:   InChI=1/C12H18N4O2/c1-14(2)10-3-4-11(12(9-10)16(17)18)15-7-5-13-6-8-15/h3-4,9,13H,5-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=149.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.94571  SlogP: 1.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825231  Sterimol/B1: 2.20003  Sterimol/B2: 3.57077  Sterimol/B3: 3.61401
  Sterimol/B4: 6.96957  Sterimol/L: 13.9091 
 
 Surface and Volume Properties
  Accessible surface: 461.116  Positive charged surface: 356.766  Negative charged surface: 104.35  Volume: 242.625
  Hydrophobic surface: 354.155  Hydrophilic surface: 106.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00776194
CHEMBRIDGE-ZINC04679110