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NCID-ZINC01708447

 MMsINC code: MMs02336257
Type: Ionized
Formula: C16H21N4O7+
SMILES:   O(C(=O)CNC(=O)C1N(CCC1)C(=O)C([NH3+])CO)c1ccc([N+](=O)[O-])c
c1
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)/p+1/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=91.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.365 g/mol  logS: -2.77723  SlogP: -1.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361448  Sterimol/B1: 2.85548  Sterimol/B2: 2.88431  Sterimol/B3: 4.14772
  Sterimol/B4: 6.75032  Sterimol/L: 19.9887 
 
 Surface and Volume Properties
  Accessible surface: 648.927  Positive charged surface: 406.541  Negative charged surface: 242.385  Volume: 334
  Hydrophobic surface: 363.372  Hydrophilic surface: 285.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02336256
NCID-ZINC01708447