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IBS-ZINC05025104

 MMsINC code: MMs01913257
Type: Neutral
Formula: C12H25N3O2
SMILES:   O\N=C(\C=N\O)/CCCCCCCCN(C)C
InChI:   InChI=1/C12H25N3O2/c1-15(2)10-8-6-4-3-5-7-9-12(14-17)11-13-16/h11,16-17H,3-10H2,1-2H3/b13-11+,14-12-

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Potential Energy
Epot(MMFF94)=63.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -1.51566  SlogP: 2.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200637  Sterimol/B1: 2.13951  Sterimol/B2: 2.44609  Sterimol/B3: 3.52079
  Sterimol/B4: 5.38655  Sterimol/L: 20.4626 
 
 Surface and Volume Properties
  Accessible surface: 557.845  Positive charged surface: 474.237  Negative charged surface: 83.6083  Volume: 263.875
  Hydrophobic surface: 392.796  Hydrophilic surface: 165.049
 
 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


MMs01913258
IBS-ZINC05025104