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NCID-ZINC05028608

 MMsINC code: MMs02429688
Type: Ionized
Formula: C17H22N5O8+
SMILES:   O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)CNC(=O)C[NH3+])c1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C17H21N5O8/c18-6-14(24)19-7-15(25)21-9-11(23)5-13(21)17(27)20-8-16(26)30-12-3-1-10(2-4-12)22(28)29/h1-4,11,13,23H,5-9,18H2,(H,19,24)(H,20,27)/p+1/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=104.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.39 g/mol  logS: -2.74803  SlogP: -3.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296921  Sterimol/B1: 2.64241  Sterimol/B2: 3.37037  Sterimol/B3: 4.24815
  Sterimol/B4: 8.26529  Sterimol/L: 22.1307 
 
 Surface and Volume Properties
  Accessible surface: 708.424  Positive charged surface: 438.221  Negative charged surface: 270.204  Volume: 363.125
  Hydrophobic surface: 348.692  Hydrophilic surface: 359.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02429687
NCID-ZINC05028608