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PUBCHEM-ZINC00124651

 MMsINC code: MMs02634114
Type: Tautomer
Formula: C14H15ClN4O2
SMILES:   Clc1cc(ccc1O)\C=N/NC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C14H15ClN4O2/c1-9-5-10(2)19(18-9)8-14(21)17-16-7-11-3-4-13(20)12(15)6-11/h3-7,20H,8H2,1-2H3,(H,17,21)/b16-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.753 g/mol  logS: -2.89376  SlogP: 2.27564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474044  Sterimol/B1: 2.46882  Sterimol/B2: 3.3951  Sterimol/B3: 4.39989
  Sterimol/B4: 5.40753  Sterimol/L: 17.658 
 
 Surface and Volume Properties
  Accessible surface: 553.971  Positive charged surface: 310.29  Negative charged surface: 243.682  Volume: 277.75
  Hydrophobic surface: 412.585  Hydrophilic surface: 141.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02634113
PUBCHEM-ZINC00124651