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PUBCHEM-ZINC05423735

 MMsINC code: MMs03265373
Type: Ionized
Formula: C7H12N3O+
SMILES:   O=C(C(N)Cc1[nH+]c[nH]c1)C
InChI:   InChI=1/C7H11N3O/c1-5(11)7(8)2-6-3-9-4-10-6/h3-4,7H,2,8H2,1H3,(H,9,10)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: -0.18273  SlogP: -0.71243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798896  Sterimol/B1: 2.44876  Sterimol/B2: 2.57555  Sterimol/B3: 3.54962
  Sterimol/B4: 5.02021  Sterimol/L: 11.2772 
 
 Surface and Volume Properties
  Accessible surface: 357.492  Positive charged surface: 290.785  Negative charged surface: 66.7074  Volume: 154.375
  Hydrophobic surface: 162.966  Hydrophilic surface: 194.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03265372
PUBCHEM-ZINC05423735