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PUBCHEM-ZINC06481969

 MMsINC code: MMs03758338
Type: Neutral
Formula: C12H15ClN4O2
SMILES:   Clc1nc2n(cnc2c(NC)c1)C1OC(CC1)CO
InChI:   InChI=1/C12H15ClN4O2/c1-14-8-4-9(13)16-12-11(8)15-6-17(12)10-3-2-7(5-18)19-10/h4,6-7,10,18H,2-3,5H2,1H3,(H,14,16)/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.731 g/mol  logS: -2.89273  SlogP: 1.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477834  Sterimol/B1: 2.52591  Sterimol/B2: 3.11105  Sterimol/B3: 3.44809
  Sterimol/B4: 6.66608  Sterimol/L: 14.8899 
 
 Surface and Volume Properties
  Accessible surface: 508.566  Positive charged surface: 356.668  Negative charged surface: 151.897  Volume: 249.875
  Hydrophobic surface: 382.198  Hydrophilic surface: 126.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.