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IBS-ZINC02300589

 MMsINC code: MMs01827394
Type: Neutral
Formula: C17H20ClN5O4
SMILES:   Clc1ccccc1Cn1c2c(nc1NCC(O)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H20ClN5O4/c1-21-14-13(15(26)22(2)17(21)27)23(8-10-5-3-4-6-12(10)18)16(20-14)19-7-11(25)9-24/h3-6,11,24-25H,7-9H2,1-2H3,(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.831 g/mol  logS: -3.18364  SlogP: 1.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944184  Sterimol/B1: 2.25311  Sterimol/B2: 2.45398  Sterimol/B3: 4.90361
  Sterimol/B4: 10.7223  Sterimol/L: 15.9884 
 
 Surface and Volume Properties
  Accessible surface: 609.93  Positive charged surface: 430.298  Negative charged surface: 179.632  Volume: 346.125
  Hydrophobic surface: 420.983  Hydrophilic surface: 188.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.