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ACROSORGANICS-ZINC01667768

 MMsINC code: MMs00010459
Type: Neutral
Formula: C3H6N3+
SMILES:   [nH+]1cc[nH]c1N
InChI:   InChI=1/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.102 g/mol  logS: -0.28733  SlogP: -0.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.19533e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09762  Sterimol/B3: 2.65546
  Sterimol/B4: 4.02215  Sterimol/L: 7.52948 
 
 Surface and Volume Properties
  Accessible surface: 241.39  Positive charged surface: 225.557  Negative charged surface: 15.8328  Volume: 83.875
  Hydrophobic surface: 45.0672  Hydrophilic surface: 196.3228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00010460
ACROSORGANICS-ZINC01667768