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KEYORGANICS-ZINC03048643

 MMsINC code: MMs02111630
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NCC=C)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C13H18N4O/c1-2-6-14-12(18)11-4-9-17(10-5-11)13-15-7-3-8-16-13/h2-3,7-8,11H,1,4-6,9-10H2,(H,14,18)

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Potential Energy
Epot(MMFF94)=39.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -1.79455  SlogP: 0.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355522  Sterimol/B1: 2.81562  Sterimol/B2: 2.82373  Sterimol/B3: 3.29023
  Sterimol/B4: 5.5134  Sterimol/L: 16.8423 
 
 Surface and Volume Properties
  Accessible surface: 501.447  Positive charged surface: 382.385  Negative charged surface: 119.061  Volume: 248.75
  Hydrophobic surface: 368.814  Hydrophilic surface: 132.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.