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NCID-ZINC04975003

 MMsINC code: MMs02423069
Type: Neutral
Formula: C13H25N3O2
SMILES:   O\N=C/1\CCCCCN(CCCCC\C\1=N\O)C
InChI:   InChI=1/C13H25N3O2/c1-16-10-6-2-4-8-12(14-17)13(15-18)9-5-3-7-11-16/h17-18H,2-11H2,1H3/b14-12+,15-13+

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Potential Energy
Epot(MMFF94)=104.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -0.90487  SlogP: 2.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279937  Sterimol/B1: 4.35281  Sterimol/B2: 4.61194  Sterimol/B3: 4.6342
  Sterimol/B4: 6.01795  Sterimol/L: 11.2924 
 
 Surface and Volume Properties
  Accessible surface: 466.76  Positive charged surface: 380.918  Negative charged surface: 85.8422  Volume: 265.25
  Hydrophobic surface: 345.004  Hydrophilic surface: 121.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02423070
NCID-ZINC04975003