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NCID-ZINC06007035

 MMsINC code: MMs02516329
Type: Neutral
Formula: C18H25Cl2N6O4P
SMILES:   Clc1nc(nc(NCC(O)CCP(OCC)(OCC)=O)c1N=Nc1ccc(Cl)cc1)N
InChI:   InChI=1/C18H25Cl2N6O4P/c1-3-29-31(28,30-4-2)10-9-14(27)11-22-17-15(16(20)23-18(21)24-17)26-25-13-7-5-12(19)6-8-13/h5-8,14,27H,3-4,9-11H2,1-2H3,(H3,21,22,23,24)/b26-25+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.316 g/mol  logS: -5.06521  SlogP: 4.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382918  Sterimol/B1: 3.20498  Sterimol/B2: 4.42946  Sterimol/B3: 5.16928
  Sterimol/B4: 10.6628  Sterimol/L: 20.4264 
 
 Surface and Volume Properties
  Accessible surface: 814.26  Positive charged surface: 485.283  Negative charged surface: 328.977  Volume: 420.625
  Hydrophobic surface: 558.066  Hydrophilic surface: 256.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.