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PUBCHEM-ZINC05856140

 MMsINC code: MMs03419753
Type: Ionized
Formula: C8H16N3O2+
SMILES:   O=C(NNC(=O)C)C1[NH2+]CCCC1
InChI:   InChI=1/C8H15N3O2/c1-6(12)10-11-8(13)7-4-2-3-5-9-7/h7,9H,2-5H2,1H3,(H,10,12)(H,11,13)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.55166  SlogP: -1.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530516  Sterimol/B1: 2.82056  Sterimol/B2: 3.13167  Sterimol/B3: 3.5583
  Sterimol/B4: 3.80733  Sterimol/L: 13.6341 
 
 Surface and Volume Properties
  Accessible surface: 408.607  Positive charged surface: 298.493  Negative charged surface: 110.114  Volume: 185.375
  Hydrophobic surface: 261.658  Hydrophilic surface: 146.949
 
 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:


MMs03419752
PUBCHEM-ZINC05856140