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PUBCHEM-ZINC05010712

 MMsINC code: MMs03189047
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   ClCC1OC(n2ncc3c2ncnc3N)C(O)C1O
InChI:   InChI=1/C10H12ClN5O3/c11-1-5-6(17)7(18)10(19-5)16-9-4(2-15-16)8(12)13-3-14-9/h2-3,5-7,10,17-18H,1H2,(H2,12,13,14)/t5-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -1.79352  SlogP: -0.638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112059  Sterimol/B1: 2.4741  Sterimol/B2: 4.18839  Sterimol/B3: 4.94552
  Sterimol/B4: 6.29993  Sterimol/L: 13.7861 
 
 Surface and Volume Properties
  Accessible surface: 469.489  Positive charged surface: 323.313  Negative charged surface: 140.34  Volume: 231.875
  Hydrophobic surface: 177.306  Hydrophilic surface: 292.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.