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CHEMDIV-ZINC06783126

 MMsINC code: MMs01022733
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(cc1C(=O)NCc1ncccc1)-c1ccccc1O
InChI:   InChI=1/C16H13N3O3/c20-14-7-2-1-6-12(14)13-9-15(22-19-13)16(21)18-10-11-5-3-4-8-17-11/h1-9,20H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.02619  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272018  Sterimol/B1: 3.26297  Sterimol/B2: 3.51057  Sterimol/B3: 3.76645
  Sterimol/B4: 5.31899  Sterimol/L: 18.2037 
 
 Surface and Volume Properties
  Accessible surface: 543.388  Positive charged surface: 318.232  Negative charged surface: 225.155  Volume: 271.25
  Hydrophobic surface: 408.627  Hydrophilic surface: 134.761
 
 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: no related molecules available.