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PUBCHEM-ZINC02530803

 MMsINC code: MMs02894691
Type: Ionized
Formula: C7H16N3O2+
SMILES:   O=C(NCC(=O)N)C([NH3+])C(C)C
InChI:   InChI=1/C7H15N3O2/c1-4(2)6(9)7(12)10-3-5(8)11/h4,6H,3,9H2,1-2H3,(H2,8,11)(H,10,12)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -0.43939  SlogP: -2.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12713  Sterimol/B1: 2.45484  Sterimol/B2: 2.54407  Sterimol/B3: 4.24384
  Sterimol/B4: 5.14258  Sterimol/L: 12.0775 
 
 Surface and Volume Properties
  Accessible surface: 391.518  Positive charged surface: 292.193  Negative charged surface: 99.3244  Volume: 176.625
  Hydrophobic surface: 149.615  Hydrophilic surface: 241.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02894690
PUBCHEM-ZINC02530803