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IBS-ZINC03833756

 MMsINC code: MMs01870973
Type: Neutral
Formula: C17H16ClN5O3
SMILES:   Clc1ccccc1N1C(=O)\C(=C\NCCCn2ccnc2)\C(=O)NC1=O
InChI:   InChI=1/C17H16ClN5O3/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,19H,3,6,8H2,(H,21,24,26)/b12-10-

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Potential Energy
Epot(MMFF94)=50.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.8 g/mol  logS: -3.52339  SlogP: 1.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628914  Sterimol/B1: 2.43094  Sterimol/B2: 3.1258  Sterimol/B3: 5.95902
  Sterimol/B4: 8.82128  Sterimol/L: 15.4612 
 
 Surface and Volume Properties
  Accessible surface: 621.111  Positive charged surface: 367.944  Negative charged surface: 253.168  Volume: 325.75
  Hydrophobic surface: 449.149  Hydrophilic surface: 171.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01870974
IBS-ZINC03833756