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ASINEX-ZINC04502262

 MMsINC code: MMs00344067
Type: Neutral
Formula: C16H16N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3c(cc12)cccc3)CC
InChI:   InChI=1/C16H16N4O3/c1-2-20-16-11(9-10-5-3-4-6-12(10)17-16)15(19-20)18-13(21)7-8-14(22)23/h3-6,9H,2,7-8H2,1H3,(H,22,23)(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.98745  SlogP: 2.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182147  Sterimol/B1: 2.05783  Sterimol/B2: 2.52763  Sterimol/B3: 3.42551
  Sterimol/B4: 9.22683  Sterimol/L: 18.0875 
 
 Surface and Volume Properties
  Accessible surface: 565.3  Positive charged surface: 361.052  Negative charged surface: 194.072  Volume: 287.875
  Hydrophobic surface: 370.297  Hydrophilic surface: 195.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00344068
ASINEX-ZINC04502262