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IBS-ZINC00265766

 MMsINC code: MMs01734093
Type: Ionized
Formula: C16H25N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)C)C)N1CC[NH+](CC1)C)C
InChI:   InChI=1/C16H24N6O3/c1-10(11(2)23)22-12-13(19(4)16(25)20(5)14(12)24)17-15(22)21-8-6-18(3)7-9-21/h10H,6-9H2,1-5H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.415 g/mol  logS: -1.90574  SlogP: -0.8949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125648  Sterimol/B1: 2.37595  Sterimol/B2: 2.94802  Sterimol/B3: 6.16279
  Sterimol/B4: 8.03307  Sterimol/L: 15.4216 
 
 Surface and Volume Properties
  Accessible surface: 573.013  Positive charged surface: 468.372  Negative charged surface: 104.641  Volume: 334.25
  Hydrophobic surface: 397.683  Hydrophilic surface: 175.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01734092
IBS-ZINC00265766