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CHEMBLOCK-ZINC00033346

 MMsINC code: MMs00486187
Type: Neutral
Formula: C19H15N5O
SMILES:   O1C(C)=C(n2nnc3c2cccc3)C(C(C#N)=C1N)c1ccccc1
InChI:   InChI=1/C19H15N5O/c1-12-18(24-16-10-6-5-9-15(16)22-23-24)17(13-7-3-2-4-8-13)14(11-20)19(21)25-12/h2-10,17H,21H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.363 g/mol  logS: -4.59444  SlogP: 3.12768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327838  Sterimol/B1: 2.42745  Sterimol/B2: 2.52772  Sterimol/B3: 7.603
  Sterimol/B4: 8.55357  Sterimol/L: 12.5462 
 
 Surface and Volume Properties
  Accessible surface: 555.39  Positive charged surface: 289.411  Negative charged surface: 265.979  Volume: 311.25
  Hydrophobic surface: 389.107  Hydrophilic surface: 166.283
 
 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.