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PUBCHEM-ZINC06415953

 MMsINC code: MMs03717024
Type: Ionized
Formula: C8H16N3O2+
SMILES:   O=C(NC(C(=O)N)C)C1[NH2+]CCC1
InChI:   InChI=1/C8H15N3O2/c1-5(7(9)12)11-8(13)6-3-2-4-10-6/h5-6,10H,2-4H2,1H3,(H2,9,12)(H,11,13)/p+1/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.66381  SlogP: -2.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123819  Sterimol/B1: 2.18144  Sterimol/B2: 3.02356  Sterimol/B3: 3.66908
  Sterimol/B4: 5.02739  Sterimol/L: 12.5482 
 
 Surface and Volume Properties
  Accessible surface: 397.843  Positive charged surface: 303.434  Negative charged surface: 94.4094  Volume: 183.75
  Hydrophobic surface: 197.985  Hydrophilic surface: 199.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03717023
PUBCHEM-ZINC06415953