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NCID-ZINC01559048

 MMsINC code: MMs02221904
Type: Neutral
Formula: C10H14Cl2N5OP
SMILES:   ClCCN(P(=O)(n1ccnc1)n1ccnc1)CCCl
InChI:   InChI=1/C10H14Cl2N5OP/c11-1-5-15(6-2-12)19(18,16-7-3-13-9-16)17-8-4-14-10-17/h3-4,7-10H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.136 g/mol  logS: -1.21467  SlogP: 1.2935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305761  Sterimol/B1: 2.66871  Sterimol/B2: 3.70346  Sterimol/B3: 5.49568
  Sterimol/B4: 7.50202  Sterimol/L: 12.4996 
 
 Surface and Volume Properties
  Accessible surface: 495.21  Positive charged surface: 267.987  Negative charged surface: 227.223  Volume: 268.625
  Hydrophobic surface: 267.987  Hydrophilic surface: 227.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.