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PUBCHEM-ZINC01338766

 MMsINC code: MMs02797826
Type: Neutral
Formula: C18H20ClN5O
SMILES:   Clc1cc(ccc1)Cn1c2nc(C)c(NC(=O)NCC)cc2nc1C
InChI:   InChI=1/C18H20ClN5O/c1-4-20-18(25)23-15-9-16-17(21-11(15)2)24(12(3)22-16)10-13-6-5-7-14(19)8-13/h5-9H,4,10H2,1-3H3,(H2,20,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.845 g/mol  logS: -4.8559  SlogP: 4.15764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057394  Sterimol/B1: 3.14016  Sterimol/B2: 4.46747  Sterimol/B3: 5.58212
  Sterimol/B4: 6.15454  Sterimol/L: 17.9188 
 
 Surface and Volume Properties
  Accessible surface: 624.833  Positive charged surface: 382.42  Negative charged surface: 242.413  Volume: 336.5
  Hydrophobic surface: 506.409  Hydrophilic surface: 118.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.