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ENAMINE-ZINC03471543

 MMsINC code: MMs01461510
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1cc(NNC=2CCCCCC=2)ccc1
InChI:   InChI=1/C13H17N3O2/c17-16(18)13-9-5-8-12(10-13)15-14-11-6-3-1-2-4-7-11/h5-6,8-10,14-15H,1-4,7H2

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Potential Energy
Epot(MMFF94)=78.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.20355  SlogP: 3.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374635  Sterimol/B1: 2.53552  Sterimol/B2: 2.94625  Sterimol/B3: 3.00716
  Sterimol/B4: 6.30432  Sterimol/L: 15.1502 
 
 Surface and Volume Properties
  Accessible surface: 478.035  Positive charged surface: 264.36  Negative charged surface: 213.675  Volume: 239.375
  Hydrophobic surface: 362.767  Hydrophilic surface: 115.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.