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NANOSIN-ZINC03909060

 MMsINC code: MMs02203793
Type: Neutral
Formula: C19H15N3O2
SMILES:   OC(=O)c1ccc(N\N=C(/c2ccccc2)\c2ncccc2)cc1
InChI:   InChI=1/C19H15N3O2/c23-19(24)15-9-11-16(12-10-15)21-22-18(14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-13,21H,(H,23,24)/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.348 g/mol  logS: -3.93779  SlogP: 3.6443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262501  Sterimol/B1: 2.79058  Sterimol/B2: 3.12688  Sterimol/B3: 3.31036
  Sterimol/B4: 9.65426  Sterimol/L: 16.1993 
 
 Surface and Volume Properties
  Accessible surface: 569.539  Positive charged surface: 319.027  Negative charged surface: 250.512  Volume: 304.625
  Hydrophobic surface: 450.402  Hydrophilic surface: 119.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02203794
NANOSIN-ZINC03909060