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CHEMBLOCK-ZINC00108388

 MMsINC code: MMs00498861
Type: Neutral
Formula: C15H14N6O2
SMILES:   O(C)c1cc(ccc1OC)-c1n2c(nn1)-c1c(n(nc1)C)N=C2
InChI:   InChI=1/C15H14N6O2/c1-20-14-10(7-17-20)15-19-18-13(21(15)8-16-14)9-4-5-11(22-2)12(6-9)23-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.317 g/mol  logS: -4.5475  SlogP: 2.2435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160183  Sterimol/B1: 2.3354  Sterimol/B2: 3.36332  Sterimol/B3: 4.17288
  Sterimol/B4: 6.19097  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 523.429  Positive charged surface: 385.349  Negative charged surface: 138.079  Volume: 280.5
  Hydrophobic surface: 414.677  Hydrophilic surface: 108.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.