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CHEMBRIDGE-ZINC01062086

 MMsINC code: MMs00656188
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCNC(=O)C)C
InChI:   InChI=1/C14H18N4O2/c1-9(19)15-7-6-14-17-12-8-11(16-10(2)20)4-5-13(12)18(14)3/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=41.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -1.95482  SlogP: 1.56947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288414  Sterimol/B1: 2.67914  Sterimol/B2: 3.24073  Sterimol/B3: 3.72845
  Sterimol/B4: 5.72938  Sterimol/L: 18.5044 
 
 Surface and Volume Properties
  Accessible surface: 537.414  Positive charged surface: 364.595  Negative charged surface: 172.819  Volume: 266.875
  Hydrophobic surface: 406.256  Hydrophilic surface: 131.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.