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NCID-ZINC05580296

 MMsINC code: MMs02477776
Type: Neutral
Formula: C16H16ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1)Nc1ccccc1
InChI:   InChI=1/C16H16ClN5O3/c17-14-13-15(21-16(20-14)19-9-4-2-1-3-5-9)22(8-18-13)12-6-10(24)11(7-23)25-12/h1-5,8,10-12,23-24H,6-7H2,(H,19,20,21)/t10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.789 g/mol  logS: -4.60246  SlogP: 1.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406467  Sterimol/B1: 3.43303  Sterimol/B2: 3.93658  Sterimol/B3: 4.02193
  Sterimol/B4: 6.01764  Sterimol/L: 18.2082 
 
 Surface and Volume Properties
  Accessible surface: 591.936  Positive charged surface: 374.213  Negative charged surface: 217.723  Volume: 309.5
  Hydrophobic surface: 413.877  Hydrophilic surface: 178.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.