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NCID-ZINC01708445

 MMsINC code: MMs02336252
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-/m1/s1

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Potential Energy
Epot(MMFF94)=128.184 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: 0.05338  Sterimol/B1: 2.51402  Sterimol/B2: 3.39817  Sterimol/B3: 5.06
  Sterimol/B4: 5.92169  Sterimol/L: 20.0956 
 
 Surface and Volume Properties
  Accessible surface: 631.477  Positive charged surface: 384.496  Negative charged surface: 246.981  Volume: 329
  Hydrophobic surface: 352.496  Hydrophilic surface: 278.981
 
 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


MMs02336253
NCID-ZINC01708445