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PUBCHEM-ZINC03152822

 MMsINC code: MMs03002027
Type: Neutral
Formula: C17H14N4O
SMILES:   Oc1ccc(cc1)C1n2ncnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C17H14N4O/c22-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)20-17-18-11-19-21(16)17/h1-11,16,22H,(H,18,19,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -4.16965  SlogP: 3.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133526  Sterimol/B1: 3.29221  Sterimol/B2: 3.83468  Sterimol/B3: 3.9984
  Sterimol/B4: 7.91121  Sterimol/L: 14.1054 
 
 Surface and Volume Properties
  Accessible surface: 523.497  Positive charged surface: 306.62  Negative charged surface: 216.877  Volume: 275.625
  Hydrophobic surface: 366.361  Hydrophilic surface: 157.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.