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ASINEX-ZINC04599068

 MMsINC code: MMs00354987
Type: Ionized
Formula: C21H20N5O3-
SMILES:   O(CC)c1cc2c(nc(nc2C)NC(\N=C(/C)\c2ccccc2C(=O)[O-])=N)cc1
InChI:   InChI=1/C21H21N5O3/c1-4-29-14-9-10-18-17(11-14)13(3)24-21(25-18)26-20(22)23-12(2)15-7-5-6-8-16(15)19(27)28/h5-11H,4H2,1-3H3,(H,27,28)(H2,22,24,25,26)/p-1/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.423 g/mol  logS: -6.31718  SlogP: 2.55629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199446  Sterimol/B1: 2.88704  Sterimol/B2: 3.68328  Sterimol/B3: 4.33978
  Sterimol/B4: 5.30261  Sterimol/L: 21.323 
 
 Surface and Volume Properties
  Accessible surface: 667.932  Positive charged surface: 404.433  Negative charged surface: 258.32  Volume: 368.125
  Hydrophobic surface: 491.363  Hydrophilic surface: 176.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00354986
ASINEX-ZINC04599068