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CHEMSTAR-ZINC04015348

 MMsINC code: MMs01086853
Type: Neutral
Formula: C13H13N3O
SMILES:   O=C1n2c(NC(=C1)C)c(c1CCCCc12)C#N
InChI:   InChI=1/C13H13N3O/c1-8-6-12(17)16-11-5-3-2-4-9(11)10(7-14)13(16)15-8/h6,15H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=48.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -2.38445  SlogP: 2.20802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355126  Sterimol/B1: 2.94267  Sterimol/B2: 2.95651  Sterimol/B3: 4.51794
  Sterimol/B4: 6.10141  Sterimol/L: 12.813 
 
 Surface and Volume Properties
  Accessible surface: 427.435  Positive charged surface: 269.825  Negative charged surface: 157.611  Volume: 221.625
  Hydrophobic surface: 300.334  Hydrophilic surface: 127.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.