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PUBCHEM-ZINC05425110

 MMsINC code: MMs03266362
Type: Ionized
Formula: C7H14N3+
SMILES:   [NH3+]C(C(C)c1nc[nH]c1)C
InChI:   InChI=1/C7H13N3/c1-5(6(2)8)7-3-9-4-10-7/h3-6H,8H2,1-2H3,(H,9,10)/p+1/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.61016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -0.373  SlogP: 0.1436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825708  Sterimol/B1: 2.19355  Sterimol/B2: 2.766  Sterimol/B3: 3.05698
  Sterimol/B4: 5.85542  Sterimol/L: 10.4654 
 
 Surface and Volume Properties
  Accessible surface: 340.74  Positive charged surface: 281.472  Negative charged surface: 59.2673  Volume: 152.25
  Hydrophobic surface: 203.319  Hydrophilic surface: 137.421
 
 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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MMs03266361
PUBCHEM-ZINC05425110