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PUBCHEM-ZINC03814851

 MMsINC code: MMs03077026
Type: Neutral
Formula: C17H18ClN5O2
SMILES:   Clc1c2c(nc(nc2N)N)ccc1NCc1cc(OC)ccc1OC
InChI:   InChI=1/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.817 g/mol  logS: -4.88859  SlogP: 3.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969622  Sterimol/B1: 2.45939  Sterimol/B2: 4.06532  Sterimol/B3: 5.10864
  Sterimol/B4: 7.92952  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 606.219  Positive charged surface: 428.891  Negative charged surface: 172.948  Volume: 322.25
  Hydrophobic surface: 409.611  Hydrophilic surface: 196.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.