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IBS-ZINC02305911

 MMsINC code: MMs01828358
Type: Neutral
Formula: C18H22ClN5O4
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1NC(CCO)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H22ClN5O4/c1-22-15-14(16(27)23(2)18(22)28)24(9-11-3-5-12(19)6-4-11)17(21-15)20-13(10-26)7-8-25/h3-6,13,25-26H,7-10H2,1-2H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.858 g/mol  logS: -3.38541  SlogP: 1.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199732  Sterimol/B1: 2.27077  Sterimol/B2: 2.76388  Sterimol/B3: 5.92205
  Sterimol/B4: 11.8229  Sterimol/L: 14.6938 
 
 Surface and Volume Properties
  Accessible surface: 643.748  Positive charged surface: 447.407  Negative charged surface: 196.341  Volume: 362
  Hydrophobic surface: 466.175  Hydrophilic surface: 177.573
 
 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.