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NANOSIN-ZINC01507300

 MMsINC code: MMs02195408
Type: Neutral
Formula: C17H11N3O2
SMILES:   O1C(=N\C(=C\Nc2ccc(cc2)C#N)\C1=O)c1ccccc1
InChI:   InChI=1/C17H11N3O2/c18-10-12-6-8-14(9-7-12)19-11-15-17(21)22-16(20-15)13-4-2-1-3-5-13/h1-9,11,19H/b15-11-

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Potential Energy
Epot(MMFF94)=88.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.294 g/mol  logS: -4.99759  SlogP: 2.81518  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1647e-07  Sterimol/B1: 2.09964  Sterimol/B2: 2.10089  Sterimol/B3: 3.23842
  Sterimol/B4: 6.77337  Sterimol/L: 18.7774 
 
 Surface and Volume Properties
  Accessible surface: 542.746  Positive charged surface: 267.641  Negative charged surface: 275.105  Volume: 272.125
  Hydrophobic surface: 368.422  Hydrophilic surface: 174.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.