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IFLAB-ZINC04939712

 MMsINC code: MMs02067292
Type: Ionized
Formula: C16H23N4O5+
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1C)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-
]
InChI:   InChI=1/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -2.57172  SlogP: -3.23648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646218  Sterimol/B1: 3.42026  Sterimol/B2: 4.19682  Sterimol/B3: 4.27994
  Sterimol/B4: 8.1977  Sterimol/L: 15.4575 
 
 Surface and Volume Properties
  Accessible surface: 589.161  Positive charged surface: 378.448  Negative charged surface: 210.712  Volume: 324
  Hydrophobic surface: 361.151  Hydrophilic surface: 228.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02067291
IFLAB-ZINC04939712