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CHEMBLOCK-ZINC00251964

 MMsINC code: MMs00503469
Type: Neutral
Formula: C15H13N5O2
SMILES:   Oc1ccccc1\C=N\NC(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H13N5O2/c21-14-8-4-1-5-11(14)9-16-18-15(22)10-20-13-7-3-2-6-12(13)17-19-20/h1-9,21H,10H2,(H,18,22)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -2.86843  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544689  Sterimol/B1: 3.71914  Sterimol/B2: 4.2253  Sterimol/B3: 4.271
  Sterimol/B4: 4.49098  Sterimol/L: 16.9628 
 
 Surface and Volume Properties
  Accessible surface: 542.144  Positive charged surface: 303.204  Negative charged surface: 238.94  Volume: 270.625
  Hydrophobic surface: 377.457  Hydrophilic surface: 164.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.