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PUBCHEM-ZINC05849529

 MMsINC code: MMs03415924
Type: Ionized
Formula: C9H16N3O3+
SMILES:   O=C(NCC=O)C1N(CCC1)C(=O)C[NH3+]
InChI:   InChI=1/C9H15N3O3/c10-6-8(14)12-4-1-2-7(12)9(15)11-3-5-13/h5,7H,1-4,6,10H2,(H,11,15)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -0.08159  SlogP: -2.4656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105161  Sterimol/B1: 2.32201  Sterimol/B2: 3.0992  Sterimol/B3: 3.27484
  Sterimol/B4: 6.81698  Sterimol/L: 13.0288 
 
 Surface and Volume Properties
  Accessible surface: 434.717  Positive charged surface: 337.732  Negative charged surface: 96.9845  Volume: 204.5
  Hydrophobic surface: 214.531  Hydrophilic surface: 220.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03415923
PUBCHEM-ZINC05849529