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PUBCHEM-ZINC03643749

 MMsINC code: MMs03032298
Type: Ionized
Formula: C8H12N3O3-
SMILES:   O=C(N)CCC(NC(C#N)C)C(=O)[O-]
InChI:   InChI=1/C8H13N3O3/c1-5(4-9)11-6(8(13)14)2-3-7(10)12/h5-6,11H,2-3H2,1H3,(H2,10,12)(H,13,14)/p-1/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -0.6806  SlogP: -2.12792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866137  Sterimol/B1: 2.3418  Sterimol/B2: 3.54073  Sterimol/B3: 4.95128
  Sterimol/B4: 5.17922  Sterimol/L: 11.9804 
 
 Surface and Volume Properties
  Accessible surface: 405.802  Positive charged surface: 233.855  Negative charged surface: 171.947  Volume: 185.25
  Hydrophobic surface: 122.739  Hydrophilic surface: 283.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03032297
PUBCHEM-ZINC03643749