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IBS-ZINC02254942

 MMsINC code: MMs01816150
Type: Neutral
Formula: C21H21N7O
SMILES:   O=C(NCCCC)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C21H21N7O/c1-2-3-11-24-21(29)17-18-20(27-16-10-5-4-9-15(16)26-18)28(19(17)22)25-13-14-8-6-7-12-23-14/h4-10,12-13H,2-3,11,22H2,1H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.447 g/mol  logS: -4.6708  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698672  Sterimol/B1: 2.40038  Sterimol/B2: 3.2102  Sterimol/B3: 5.80687
  Sterimol/B4: 10.4576  Sterimol/L: 19.1599 
 
 Surface and Volume Properties
  Accessible surface: 714.987  Positive charged surface: 463.714  Negative charged surface: 251.272  Volume: 370.625
  Hydrophobic surface: 521.937  Hydrophilic surface: 193.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.