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NCID-ZINC01663047

 MMsINC code: MMs02299617
Type: Neutral
Formula: C21H19ClN6
SMILES:   Clc1ccc(cc1)\C=C\C=1Nc2c(nc(nc2N)N)NC(C=1)c1ccccc1
InChI:   InChI=1/C21H19ClN6/c22-15-9-6-13(7-10-15)8-11-16-12-17(14-4-2-1-3-5-14)26-20-18(25-16)19(23)27-21(24)28-20/h1-12,17,25H,(H5,23,24,26,27,28)/b11-8+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.878 g/mol  logS: -6.0428  SlogP: 4.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101958  Sterimol/B1: 2.3617  Sterimol/B2: 3.21881  Sterimol/B3: 6.15209
  Sterimol/B4: 7.66494  Sterimol/L: 16.9761 
 
 Surface and Volume Properties
  Accessible surface: 635.836  Positive charged surface: 356.541  Negative charged surface: 279.295  Volume: 362.125
  Hydrophobic surface: 428.686  Hydrophilic surface: 207.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.