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ASINEX-ZINC04371002

 MMsINC code: MMs00327768
Type: Neutral
Formula: C17H21N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H21N5O4/c1-9-4-5-12(6-10(9)2)26-8-11(23)7-22-13-14(19-16(22)18)21(3)17(25)20-15(13)24/h4-6,11,23H,7-8H2,1-3H3,(H2,18,19)(H,20,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -3.70696  SlogP: 1.08804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579921  Sterimol/B1: 3.02664  Sterimol/B2: 4.44818  Sterimol/B3: 5.15434
  Sterimol/B4: 5.31577  Sterimol/L: 18.6876 
 
 Surface and Volume Properties
  Accessible surface: 610.871  Positive charged surface: 411.425  Negative charged surface: 199.446  Volume: 327.625
  Hydrophobic surface: 378.618  Hydrophilic surface: 232.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.