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NANOSIN-ZINC04747921

 MMsINC code: MMs02211351
Type: Neutral
Formula: C18H16N4O
SMILES:   O=C1NC(=NC(=C1)c1ccccc1)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C18H16N4O/c1-13(14-8-4-2-5-9-14)21-22-18-19-16(12-17(23)20-18)15-10-6-3-7-11-15/h2-12H,1H3,(H2,19,20,22,23)/b21-13+

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Potential Energy
Epot(MMFF94)=66.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.88782  SlogP: 2.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285676  Sterimol/B1: 2.10156  Sterimol/B2: 2.51196  Sterimol/B3: 3.7053
  Sterimol/B4: 7.7382  Sterimol/L: 16.0306 
 
 Surface and Volume Properties
  Accessible surface: 561.674  Positive charged surface: 297.018  Negative charged surface: 264.656  Volume: 297.75
  Hydrophobic surface: 444.275  Hydrophilic surface: 117.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.