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PUBCHEM-ZINC05593989

 MMsINC code: MMs03317536
Type: Neutral
Formula: C21H18N5O3+
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)C[n+]1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C21H17N5O3/c27-15-9-8-14(19(28)11-15)12-23-25-20(29)13-26-18-7-2-1-5-16(18)24-21(26)17-6-3-4-10-22-17/h1-12H,13H2,(H3,22,23,24,25,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.407 g/mol  logS: -4.52633  SlogP: 2.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811817  Sterimol/B1: 2.66503  Sterimol/B2: 3.61599  Sterimol/B3: 4.28139
  Sterimol/B4: 10.8994  Sterimol/L: 17.1654 
 
 Surface and Volume Properties
  Accessible surface: 661.274  Positive charged surface: 426.095  Negative charged surface: 235.179  Volume: 359.125
  Hydrophobic surface: 463.914  Hydrophilic surface: 197.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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: no related molecules available.