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NIH-ZINC06498875

 MMsINC code: MMs02537940
Type: Neutral
Formula: C16H16N4O2
SMILES:   Oc1ccccc1-c1nc(cc(n1)-n1nc(C)c(C)c1O)C
InChI:   InChI=1/C16H16N4O2/c1-9-8-14(20-16(22)10(2)11(3)19-20)18-15(17-9)12-6-4-5-7-13(12)21/h4-8,21-22H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -3.81318  SlogP: 2.66576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204311  Sterimol/B1: 1.98998  Sterimol/B2: 2.46895  Sterimol/B3: 3.49989
  Sterimol/B4: 9.43532  Sterimol/L: 15.3381 
 
 Surface and Volume Properties
  Accessible surface: 540.385  Positive charged surface: 325.363  Negative charged surface: 209.43  Volume: 283.375
  Hydrophobic surface: 439.088  Hydrophilic surface: 101.297
 
 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.