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ACROSORGANICS-ZINC00157741

 MMsINC code: MMs00005763
Type: Tautomer
Formula: C5H8N3+
SMILES:   [nH+]1cccc(N)c1N
InChI:   InChI=1/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.14 g/mol  logS: 0.14463  SlogP: -0.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35106e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09796  Sterimol/B3: 3.27699
  Sterimol/B4: 4.47784  Sterimol/L: 8.25658 
 
 Surface and Volume Properties
  Accessible surface: 279.517  Positive charged surface: 218.256  Negative charged surface: 61.2609  Volume: 111.875
  Hydrophobic surface: 110.706  Hydrophilic surface: 168.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00005762
ACROSORGANICS-ZINC00157741