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IBS-ZINC04786372

 MMsINC code: MMs01893720
Type: Neutral
Formula: C17H14N4O2
SMILES:   Oc1ccccc1C(=O)N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C17H14N4O2/c22-15-9-5-4-8-14(15)17(23)21-19-11-13-10-18-20-16(13)12-6-2-1-3-7-12/h1-11,22H,(H,18,20)(H,21,23)/b19-11+

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Potential Energy
Epot(MMFF94)=110.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.00742  SlogP: 2.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278166  Sterimol/B1: 2.47463  Sterimol/B2: 2.94796  Sterimol/B3: 3.12674
  Sterimol/B4: 8.70035  Sterimol/L: 15.5117 
 
 Surface and Volume Properties
  Accessible surface: 536.177  Positive charged surface: 321.029  Negative charged surface: 215.148  Volume: 288.875
  Hydrophobic surface: 359.676  Hydrophilic surface: 176.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.