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ENAMINE-ZINC03887688

 MMsINC code: MMs01528855
Type: Ionized
Formula: C5H13N2O+
SMILES:   O=C(N)C[NH2+]C(C)C
InChI:   InChI=1/C5H12N2O/c1-4(2)7-3-5(6)8/h4,7H,3H2,1-2H3,(H2,6,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -0.26607  SlogP: -1.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849984  Sterimol/B1: 2.2501  Sterimol/B2: 2.57813  Sterimol/B3: 3.17506
  Sterimol/B4: 4.8584  Sterimol/L: 10.6367 
 
 Surface and Volume Properties
  Accessible surface: 319.762  Positive charged surface: 242.338  Negative charged surface: 77.424  Volume: 130.125
  Hydrophobic surface: 145.262  Hydrophilic surface: 174.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01528854
ENAMINE-ZINC03887688