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ASINEX-ZINC04386392

 MMsINC code: MMs00331046
Type: Neutral
Formula: C18H17Cl2N5O2
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CC)C
InChI:   InChI=1/C18H17Cl2N5O2/c1-4-23-10(2)8-24-14-15(21-17(23)24)22(3)18(27)25(16(14)26)9-11-5-6-12(19)13(20)7-11/h5-8H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.273 g/mol  logS: -5.27549  SlogP: 4.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709809  Sterimol/B1: 3.90659  Sterimol/B2: 4.73094  Sterimol/B3: 4.76018
  Sterimol/B4: 6.98843  Sterimol/L: 16.7298 
 
 Surface and Volume Properties
  Accessible surface: 632.007  Positive charged surface: 351.103  Negative charged surface: 280.904  Volume: 349
  Hydrophobic surface: 506.697  Hydrophilic surface: 125.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.