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ASINEX-ZINC04945493

 MMsINC code: MMs00410519
Type: Neutral
Formula: C14H12N6O
SMILES:   O=C1NC(=NC=2N=C(N)C(C#N)C(C1=2)c1ccccc1)N
InChI:   InChI=1/C14H12N6O/c15-6-8-9(7-4-2-1-3-5-7)10-12(18-11(8)16)19-14(17)20-13(10)21/h1-5,8-9H,(H5,16,17,18,19,20,21)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.49875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.291 g/mol  logS: -3.33811  SlogP: -0.063116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295696  Sterimol/B1: 2.37234  Sterimol/B2: 3.21395  Sterimol/B3: 5.69818
  Sterimol/B4: 6.97039  Sterimol/L: 12.2315 
 
 Surface and Volume Properties
  Accessible surface: 482.331  Positive charged surface: 283.679  Negative charged surface: 198.652  Volume: 251.25
  Hydrophobic surface: 178.691  Hydrophilic surface: 303.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.