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NANOSIN-ZINC04747853

 MMsINC code: MMs02211339
Type: Neutral
Formula: C14H9N3O
SMILES:   O=C1Nc2c-3c(ccc2)/C(=N\N)/c2c-3c1ccc2
InChI:   InChI=1/C14H9N3O/c15-17-13-7-3-1-5-9-11(7)12-8(13)4-2-6-10(12)16-14(9)18/h1-6H,15H2,(H,16,18)/b17-13-

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Potential Energy
Epot(MMFF94)=143.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.246 g/mol  logS: -4.74375  SlogP: 1.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.48971e-07  Sterimol/B1: 2.09758  Sterimol/B2: 2.09961  Sterimol/B3: 3.15242
  Sterimol/B4: 6.88133  Sterimol/L: 10.8637 
 
 Surface and Volume Properties
  Accessible surface: 407.543  Positive charged surface: 221.88  Negative charged surface: 174.592  Volume: 213.625
  Hydrophobic surface: 256.851  Hydrophilic surface: 150.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.