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ASINEX-ZINC00824794

 MMsINC code: MMs00182454
Type: Neutral
Formula: C17H21N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C17H21N5O4/c1-3-10-4-6-12(7-5-10)26-9-11(23)8-22-13-14(19-16(22)18)21(2)17(25)20-15(13)24/h4-7,11,23H,3,8-9H2,1-2H3,(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)=13.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -3.74826  SlogP: 1.03357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388907  Sterimol/B1: 3.38241  Sterimol/B2: 4.18652  Sterimol/B3: 4.69204
  Sterimol/B4: 5.2356  Sterimol/L: 19.9738 
 
 Surface and Volume Properties
  Accessible surface: 621.248  Positive charged surface: 424.599  Negative charged surface: 196.649  Volume: 329.375
  Hydrophobic surface: 362.847  Hydrophilic surface: 258.401
 
 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.