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ASINEX-ZINC04610786

 MMsINC code: MMs00355614
Type: Tautomer
Formula: C17H17N5O5
SMILES:   O(C)c1cc([N+](=O)[O-])c(NC(=O)\C=C(\NNC(=O)c2ccncc2)/C)cc1
InChI:   InChI=1/C17H17N5O5/c1-11(20-21-17(24)12-5-7-18-8-6-12)9-16(23)19-14-4-3-13(27-2)10-15(14)22(25)26/h3-10,20H,1-2H3,(H,19,23)(H,21,24)/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.353 g/mol  logS: -3.38593  SlogP: 1.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429326  Sterimol/B1: 2.22976  Sterimol/B2: 3.43489  Sterimol/B3: 4.57524
  Sterimol/B4: 8.22594  Sterimol/L: 20.1805 
 
 Surface and Volume Properties
  Accessible surface: 629.179  Positive charged surface: 375.759  Negative charged surface: 253.42  Volume: 326.75
  Hydrophobic surface: 441.05  Hydrophilic surface: 188.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00355613
ASINEX-ZINC04610786