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NCID-ZINC05892686

MMsINC code: MMs02510963

Type: Neutral
Formula: C24H25ClN4O8
SMILES:   Clc1cc2nc3n(nc(c3nc2cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)-c1ccc
cc1
InChI:   InChI=1/C24H25ClN4O8/c25-11-6-7-13-14(8-11)27-23-18(26-13)17(28-29(23)12-4-2-1-3-5-12)22(15(32)9-30)37-24-21(35)20(34)19(33)16(10-31)36-24/h1-8,15-16,19-22,24,30-35H,9-10H2/t15-,16-,19+,20+,21+,22-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=204.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.937 g/mol  logS: -3.85091  SlogP: -0.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464358  Sterimol/B1: 2.40581  Sterimol/B2: 5.69207  Sterimol/B3: 7.13018
  Sterimol/B4: 11.9065  Sterimol/L: 16.31 
 
 Surface and Volume Properties
  Accessible surface: 774.468  Positive charged surface: 482.365  Negative charged surface: 292.103  Volume: 457.625
  Hydrophobic surface: 523.721  Hydrophilic surface: 250.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.