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ENAMINE-ZINC04184505

 MMsINC code: MMs01532550
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(NCN1CCC(CC1)C)c1nccnc1
InChI:   InChI=1/C12H18N4O/c1-10-2-6-16(7-3-10)9-15-12(17)11-8-13-4-5-14-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=38.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -0.04041  SlogP: 0.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922189  Sterimol/B1: 2.39734  Sterimol/B2: 3.28734  Sterimol/B3: 4.16933
  Sterimol/B4: 5.78142  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 472.558  Positive charged surface: 395.583  Negative charged surface: 76.9747  Volume: 235.25
  Hydrophobic surface: 366.019  Hydrophilic surface: 106.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.