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IBS-ZINC02252808

 MMsINC code: MMs01815703
Type: Neutral
Formula: C21H21N7O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(\N=C\c2cccnc2)c1N)cccc3)C
InChI:   InChI=1/C21H21N7O2/c1-30-11-5-10-24-21(29)17-18-20(27-16-8-3-2-7-15(16)26-18)28(19(17)22)25-13-14-6-4-9-23-12-14/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.446 g/mol  logS: -3.81809  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589884  Sterimol/B1: 2.64065  Sterimol/B2: 3.97754  Sterimol/B3: 5.53377
  Sterimol/B4: 10.1152  Sterimol/L: 19.8135 
 
 Surface and Volume Properties
  Accessible surface: 728.058  Positive charged surface: 517.703  Negative charged surface: 210.356  Volume: 382.125
  Hydrophobic surface: 555.005  Hydrophilic surface: 173.053
 
 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.