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IBS-ZINC00228479

 MMsINC code: MMs01733021
Type: Neutral
Formula: C14H16N4O
SMILES:   Oc1c(cccc1\C=N\n1c(nnc1C)C)CC=C
InChI:   InChI=1/C14H16N4O/c1-4-6-12-7-5-8-13(14(12)19)9-15-18-10(2)16-17-11(18)3/h4-5,7-9,19H,1,6H2,2-3H3/b15-9+

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Potential Energy
Epot(MMFF94)=72.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -2.66532  SlogP: 2.21121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158562  Sterimol/B1: 2.39867  Sterimol/B2: 2.49714  Sterimol/B3: 5.7504
  Sterimol/B4: 6.6165  Sterimol/L: 14.2578 
 
 Surface and Volume Properties
  Accessible surface: 508.612  Positive charged surface: 304.002  Negative charged surface: 204.61  Volume: 259.625
  Hydrophobic surface: 384.849  Hydrophilic surface: 123.763
 
 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.