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CHEMBLOCK-ZINC03877917

 MMsINC code: MMs00540613
Type: Ionized
Formula: C16H25N4O4+
SMILES:   O(C)c1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CC([NH2+]C(C1)C)C
InChI:   InChI=1/C16H24N4O4/c1-10-8-19(9-11(2)17-10)16(21)12-6-14(20(22)23)13(18(3)4)7-15(12)24-5/h6-7,10-11,17H,8-9H2,1-5H3/p+1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -2.73885  SlogP: 0.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988181  Sterimol/B1: 3.4821  Sterimol/B2: 4.39792  Sterimol/B3: 4.57299
  Sterimol/B4: 5.64664  Sterimol/L: 15.9245 
 
 Surface and Volume Properties
  Accessible surface: 573.446  Positive charged surface: 430.763  Negative charged surface: 142.684  Volume: 327.75
  Hydrophobic surface: 413.384  Hydrophilic surface: 160.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00540612
CHEMBLOCK-ZINC03877917