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NCID-ZINC05765612

 MMsINC code: MMs02496538
Type: Ionized
Formula: C14H13ClN5O5-
SMILES:   ClCC=1N2C(=NC(=O)C=1)c1ncn(c1N=C2)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C14H13ClN5O5/c15-2-6-1-8(22)18-13-9-12(17-5-19(6)13)20(4-16-9)14-11(24)10(23)7(3-21)25-14/h1,4-5,7,10-11,14,21,23H,2-3H2/q-1/t7-,10+,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.741 g/mol  logS: -2.54783  SlogP: -0.5868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658892  Sterimol/B1: 3.76742  Sterimol/B2: 4.05785  Sterimol/B3: 4.08523
  Sterimol/B4: 5.47133  Sterimol/L: 16.7482 
 
 Surface and Volume Properties
  Accessible surface: 538.131  Positive charged surface: 290.287  Negative charged surface: 247.844  Volume: 296.375
  Hydrophobic surface: 220.483  Hydrophilic surface: 317.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02496537
NCID-ZINC05765612