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BACHEM-ZINC02244319

 MMsINC code: MMs00482821
Type: Ionized
Formula: C9H16N3O2+
SMILES:   O(C(=O)C(N(C)C)Cc1[nH+]c[nH]c1)C
InChI:   InChI=1/C9H15N3O2/c1-12(2)8(9(13)14-3)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H,10,11)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -0.45872  SlogP: -0.52553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143802  Sterimol/B1: 2.41918  Sterimol/B2: 2.72535  Sterimol/B3: 4.71847
  Sterimol/B4: 5.69391  Sterimol/L: 12.3508 
 
 Surface and Volume Properties
  Accessible surface: 421.497  Positive charged surface: 390.12  Negative charged surface: 31.3763  Volume: 201.75
  Hydrophobic surface: 284.251  Hydrophilic surface: 137.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00482820
BACHEM-ZINC02244319