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KEYORGANICS-ZINC01406708

 MMsINC code: MMs02109559
Type: Neutral
Formula: C14H18N4O
SMILES:   O=C(NC(CC)C)c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C14H18N4O/c1-4-10(2)17-14(19)12-8-18(9-15-12)13-7-5-6-11(3)16-13/h5-10H,4H2,1-3H3,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=46.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -2.22872  SlogP: 2.10402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470853  Sterimol/B1: 2.23069  Sterimol/B2: 3.29718  Sterimol/B3: 5.03083
  Sterimol/B4: 5.32476  Sterimol/L: 16.058 
 
 Surface and Volume Properties
  Accessible surface: 525.04  Positive charged surface: 346.867  Negative charged surface: 178.173  Volume: 261.125
  Hydrophobic surface: 402.86  Hydrophilic surface: 122.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.