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CHEMDIV-ZINC06737212

 MMsINC code: MMs01005409
Type: Neutral
Formula: C14H14ClN3O4
SMILES:   Clc1cc(NC(=O)c2nccnc2CO)c(OC)cc1OC
InChI:   InChI=1/C14H14ClN3O4/c1-21-11-6-12(22-2)9(5-8(11)15)18-14(20)13-10(7-19)16-3-4-17-13/h3-6,19H,7H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=129.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.736 g/mol  logS: -1.7505  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379796  Sterimol/B1: 2.51206  Sterimol/B2: 2.94176  Sterimol/B3: 3.84501
  Sterimol/B4: 8.41564  Sterimol/L: 15.9599 
 
 Surface and Volume Properties
  Accessible surface: 547.288  Positive charged surface: 405.488  Negative charged surface: 141.8  Volume: 277.25
  Hydrophobic surface: 420.033  Hydrophilic surface: 127.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.