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PUBCHEM-ZINC06524314

 MMsINC code: MMs03782400
Type: Neutral
Formula: C14H17ClN4O3
SMILES:   Clc1nc2n(cnc2c(NC2CC2)c1)C1OC(CO)C(O)C1
InChI:   InChI=1/C14H17ClN4O3/c15-11-3-8(17-7-1-2-7)13-14(18-11)19(6-16-13)12-4-9(21)10(5-20)22-12/h3,6-7,9-10,12,20-21H,1-2,4-5H2,(H,17,18)/t9-,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.768 g/mol  logS: -3.0408  SlogP: 1.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050754  Sterimol/B1: 2.79372  Sterimol/B2: 3.99152  Sterimol/B3: 4.53655
  Sterimol/B4: 5.4981  Sterimol/L: 16.0835 
 
 Surface and Volume Properties
  Accessible surface: 564.163  Positive charged surface: 365.663  Negative charged surface: 198.5  Volume: 285.625
  Hydrophobic surface: 357.86  Hydrophilic surface: 206.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.