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IBS-ZINC05209267

 MMsINC code: MMs01931133
Type: Neutral
Formula: C20H17N5O3
SMILES:   o1c2ncnc(NCCCn3ccnc3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C20H17N5O3/c1-4-14(26-10-1)16-17-19(22-6-3-8-25-9-7-21-13-25)23-12-24-20(17)28-18(16)15-5-2-11-27-15/h1-2,4-5,7,9-13H,3,6,8H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=36.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -7.05609  SlogP: 4.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355715  Sterimol/B1: 2.40324  Sterimol/B2: 3.15876  Sterimol/B3: 4.05908
  Sterimol/B4: 9.82144  Sterimol/L: 18.1012 
 
 Surface and Volume Properties
  Accessible surface: 639.924  Positive charged surface: 428.49  Negative charged surface: 205.387  Volume: 345.125
  Hydrophobic surface: 496.621  Hydrophilic surface: 143.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.