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CHEMSTAR-ZINC04524942

 MMsINC code: MMs01114825
Type: Neutral
Formula: C18H18ClN5O4
SMILES:   Clc1ccc(nc1)NC(=O)\C=C(/NNC(=O)C(=O)Nc1ccc(OC)cc1)\C
InChI:   InChI=1/C18H18ClN5O4/c1-11(9-16(25)22-15-8-3-12(19)10-20-15)23-24-18(27)17(26)21-13-4-6-14(28-2)7-5-13/h3-10,23H,1-2H3,(H,21,26)(H,24,27)(H,20,22,25)/b11-9-

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Potential Energy
Epot(MMFF94)=121.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.826 g/mol  logS: -3.86978  SlogP: 1.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140003  Sterimol/B1: 2.1879  Sterimol/B2: 2.76367  Sterimol/B3: 3.45903
  Sterimol/B4: 9.70812  Sterimol/L: 22.1509 
 
 Surface and Volume Properties
  Accessible surface: 682.335  Positive charged surface: 396.251  Negative charged surface: 286.083  Volume: 354.375
  Hydrophobic surface: 505.453  Hydrophilic surface: 176.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01114826
CHEMSTAR-ZINC04524942