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ASINEX-ZINC00069315

 MMsINC code: MMs00068721
Type: Neutral
Formula: C17H19N5O2
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NC(C)=C(C)C(=O)N=2)cc1
InChI:   InChI=1/C17H19N5O2/c1-5-24-12-6-7-14-13(8-12)11(4)19-16(20-14)22-17-18-10(3)9(2)15(23)21-17/h6-8H,5H2,1-4H3,(H2,18,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -4.69705  SlogP: 2.52852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896296  Sterimol/B1: 2.37573  Sterimol/B2: 2.51347  Sterimol/B3: 3.0135
  Sterimol/B4: 7.92863  Sterimol/L: 17.6962 
 
 Surface and Volume Properties
  Accessible surface: 584.779  Positive charged surface: 380.212  Negative charged surface: 199.159  Volume: 309.375
  Hydrophobic surface: 423.37  Hydrophilic surface: 161.409
 
 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.