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NCID-ZINC01708447

 MMsINC code: MMs02336256
Type: Neutral
Formula: C16H20N4O7
SMILES:   O(C(=O)CNC(=O)C1N(CCC1)C(=O)C(N)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H20N4O7/c17-12(9-21)16(24)19-7-1-2-13(19)15(23)18-8-14(22)27-11-5-3-10(4-6-11)20(25)26/h3-6,12-13,21H,1-2,7-9,17H2,(H,18,23)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=129.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.357 g/mol  logS: -2.80162  SlogP: -1.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401655  Sterimol/B1: 2.73949  Sterimol/B2: 3.60521  Sterimol/B3: 4.92984
  Sterimol/B4: 6.035  Sterimol/L: 21.0349 
 
 Surface and Volume Properties
  Accessible surface: 635.806  Positive charged surface: 384.982  Negative charged surface: 250.824  Volume: 328
  Hydrophobic surface: 357.103  Hydrophilic surface: 278.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02336257
NCID-ZINC01708447