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IBS-ZINC02255879

 MMsINC code: MMs01816338
Type: Neutral
Formula: C21H21N7O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3)C
InChI:   InChI=1/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.446 g/mol  logS: -3.97101  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579421  Sterimol/B1: 2.69817  Sterimol/B2: 3.73335  Sterimol/B3: 5.52954
  Sterimol/B4: 10.2679  Sterimol/L: 19.8456 
 
 Surface and Volume Properties
  Accessible surface: 729.244  Positive charged surface: 501.641  Negative charged surface: 227.603  Volume: 381.5
  Hydrophobic surface: 552.939  Hydrophilic surface: 176.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.