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NCID-ZINC01650519

 MMsINC code: MMs02290185
Type: Neutral
Formula: C19H16N4O2
SMILES:   Oc1ccccc1\C=C\1/N=C2N(C/1=O)C(=N)CN2Cc1ccccc1
InChI:   InChI=1/C19H16N4O2/c20-17-12-22(11-13-6-2-1-3-7-13)19-21-15(18(25)23(17)19)10-14-8-4-5-9-16(14)24/h1-10,20,24H,11-12H2/b15-10+,20-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.5054  SlogP: 2.69077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562323  Sterimol/B1: 2.14786  Sterimol/B2: 2.97365  Sterimol/B3: 4.89834
  Sterimol/B4: 7.61192  Sterimol/L: 16.6281 
 
 Surface and Volume Properties
  Accessible surface: 577.14  Positive charged surface: 352.745  Negative charged surface: 224.395  Volume: 314.375
  Hydrophobic surface: 416.097  Hydrophilic surface: 161.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02290186
NCID-ZINC01650519