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CHEMBRIDGE-ZINC02205470

MMsINC code: MMs00704349

Type: Neutral
Formula: C17H21ClN6O2
SMILES:   Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCN
InChI:   InChI=1/C17H21ClN6O2/c1-22-13-14(21-16(22)20-9-5-8-19)23(2)17(26)24(15(13)25)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,8-10,19H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.66521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.848 g/mol  logS: -3.48185  SlogP: 2.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655022  Sterimol/B1: 1.99948  Sterimol/B2: 2.82471  Sterimol/B3: 5.2807
  Sterimol/B4: 8.16548  Sterimol/L: 18.0487 
 
 Surface and Volume Properties
  Accessible surface: 622.972  Positive charged surface: 462.647  Negative charged surface: 160.325  Volume: 339.875
  Hydrophobic surface: 465.793  Hydrophilic surface: 157.179
 
 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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Ions/Tautomers related molecules


MMs00704350
CHEMBRIDGE-ZINC02205470