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ENAMINE-ZINC03165408

 MMsINC code: MMs01292395
Type: Ionized
Formula: C18H11ClN4O4-2
SMILES:   Clc1nc(nc(Nc2ccccc2C(=O)[O-])c1)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H13ClN4O4/c19-14-9-15(20-12-7-3-1-5-10(12)16(24)25)23-18(22-14)21-13-8-4-2-6-11(13)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)/p-2

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Potential Energy
Epot(MMFF94)=21.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.763 g/mol  logS: -5.94663  SlogP: 1.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041459  Sterimol/B1: 2.3545  Sterimol/B2: 2.73379  Sterimol/B3: 5.49369
  Sterimol/B4: 6.1456  Sterimol/L: 18.1495 
 
 Surface and Volume Properties
  Accessible surface: 598.41  Positive charged surface: 245.421  Negative charged surface: 352.989  Volume: 322.875
  Hydrophobic surface: 389.699  Hydrophilic surface: 208.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01292394
ENAMINE-ZINC03165408