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PUBCHEM-ZINC03814994

 MMsINC code: MMs03077148
Type: Neutral
Formula: C13H14N6O2
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]c2nc(nc(N)c2n1)N
InChI:   InChI=1/C13H14N6O2/c1-20-6-3-4-7(8(5-6)21-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.295 g/mol  logS: -4.61312  SlogP: 1.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619065  Sterimol/B1: 2.37538  Sterimol/B2: 2.37611  Sterimol/B3: 2.741
  Sterimol/B4: 7.03845  Sterimol/L: 16.5725 
 
 Surface and Volume Properties
  Accessible surface: 509.685  Positive charged surface: 405.281  Negative charged surface: 104.404  Volume: 255.75
  Hydrophobic surface: 285.899  Hydrophilic surface: 223.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.