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CHEMDIV-ZINC06873278

 MMsINC code: MMs01050283
Type: Neutral
Formula: C14H11N3O4
SMILES:   o1nc(cc1C(=O)Nc1noc(c1)C)-c1ccccc1O
InChI:   InChI=1/C14H11N3O4/c1-8-6-13(17-20-8)15-14(19)12-7-10(16-21-12)9-4-2-3-5-11(9)18/h2-7,18H,1H3,(H,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -3.45837  SlogP: 2.59592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00327058  Sterimol/B1: 2.23245  Sterimol/B2: 2.52138  Sterimol/B3: 3.34766
  Sterimol/B4: 5.02622  Sterimol/L: 17.8452 
 
 Surface and Volume Properties
  Accessible surface: 504.037  Positive charged surface: 261.673  Negative charged surface: 242.364  Volume: 246.25
  Hydrophobic surface: 350.841  Hydrophilic surface: 153.196
 
 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.