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NCID-ZINC05012714

 MMsINC code: MMs02428121
Type: Neutral
Formula: C21H15N3O2
SMILES:   OC1(N(C(=O)c2c1cccc2)c1ccccc1)c1n[nH]c2c1cccc2
InChI:   InChI=1/C21H15N3O2/c25-20-15-10-4-6-12-17(15)21(26,24(20)14-8-2-1-3-9-14)19-16-11-5-7-13-18(16)22-23-19/h1-13,26H,(H,22,23)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=117.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -5.42824  SlogP: 3.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116454  Sterimol/B1: 3.358  Sterimol/B2: 3.58849  Sterimol/B3: 4.16533
  Sterimol/B4: 8.53135  Sterimol/L: 13.6831 
 
 Surface and Volume Properties
  Accessible surface: 548.31  Positive charged surface: 283.634  Negative charged surface: 262.311  Volume: 317.5
  Hydrophobic surface: 446.779  Hydrophilic surface: 101.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.