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VITASM-ZINC02540631

 MMsINC code: MMs03951100
Type: Ionized
Formula: C8H12N3O+
SMILES:   O(C)c1cc(NC(=[NH2+])N)ccc1
InChI:   InChI=1/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.204 g/mol  logS: -1.76093  SlogP: -0.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372737  Sterimol/B1: 2.27033  Sterimol/B2: 2.49636  Sterimol/B3: 2.80822
  Sterimol/B4: 5.94841  Sterimol/L: 11.6989 
 
 Surface and Volume Properties
  Accessible surface: 379.244  Positive charged surface: 290.722  Negative charged surface: 88.5215  Volume: 166.5
  Hydrophobic surface: 216.878  Hydrophilic surface: 162.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03951099
VITASM-ZINC02540631