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NCID-ZINC01579645

 MMsINC code: MMs02237440
Type: Neutral
Formula: C18H20N4O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])CC(NC(=O)C(N)Cc1ccccc1)C(=O)N
InChI:   InChI=1/C18H20N4O5/c19-13(8-11-4-2-1-3-5-11)18(25)21-14(17(20)24)9-12-6-7-16(23)15(10-12)22(26)27/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -3.82005  SlogP: 0.38294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106473  Sterimol/B1: 3.20947  Sterimol/B2: 4.68268  Sterimol/B3: 5.19159
  Sterimol/B4: 7.79037  Sterimol/L: 15.3144 
 
 Surface and Volume Properties
  Accessible surface: 613.255  Positive charged surface: 328.256  Negative charged surface: 284.999  Volume: 335.625
  Hydrophobic surface: 337.15  Hydrophilic surface: 276.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02237441
NCID-ZINC01579645