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PUBCHEM-ZINC05114092

 MMsINC code: MMs03202176
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   Clc1nc(N)c2n[nH]c(c2n1)C1OC(CO)C(O)C1
InChI:   InChI=1/C10H12ClN5O3/c11-10-13-7-6(15-16-8(7)9(12)14-10)4-1-3(18)5(2-17)19-4/h3-5,17-18H,1-2H2,(H,15,16)(H2,12,13,14)/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -2.12208  SlogP: -0.1328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614505  Sterimol/B1: 2.42475  Sterimol/B2: 4.02908  Sterimol/B3: 4.09852
  Sterimol/B4: 4.97657  Sterimol/L: 13.9142 
 
 Surface and Volume Properties
  Accessible surface: 483.615  Positive charged surface: 302.802  Negative charged surface: 180.813  Volume: 230
  Hydrophobic surface: 198.163  Hydrophilic surface: 285.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.