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IBS-ZINC04819725

 MMsINC code: MMs01898659
Type: Neutral
Formula: C19H17N5O4
SMILES:   OC(=O)c1ccc(-n2c(C)c(cc2C)\C=N\Nc2ncc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H17N5O4/c1-12-9-15(10-21-22-18-8-7-17(11-20-18)24(27)28)13(2)23(12)16-5-3-14(4-6-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.376 g/mol  logS: -3.60753  SlogP: 3.54154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028507  Sterimol/B1: 2.59483  Sterimol/B2: 3.20095  Sterimol/B3: 3.6682
  Sterimol/B4: 8.94315  Sterimol/L: 18.6378 
 
 Surface and Volume Properties
  Accessible surface: 637.138  Positive charged surface: 358.332  Negative charged surface: 278.806  Volume: 343
  Hydrophobic surface: 391.074  Hydrophilic surface: 246.064
 
 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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Ions/Tautomers related molecules


MMs01898660
IBS-ZINC04819725