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ASINEX-ZINC01235120

 MMsINC code: MMs00233613
Type: Ionized
Formula: C4H8N3+
SMILES:   [NH3+]Cc1[nH]ccn1
InChI:   InChI=1/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.34779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.129 g/mol  logS: 0.53855  SlogP: -0.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511238  Sterimol/B1: 2.23959  Sterimol/B2: 2.51326  Sterimol/B3: 3.12483
  Sterimol/B4: 3.6912  Sterimol/L: 9.3236 
 
 Surface and Volume Properties
  Accessible surface: 273.611  Positive charged surface: 233.334  Negative charged surface: 40.2775  Volume: 101.625
  Hydrophobic surface: 128.863  Hydrophilic surface: 144.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00233611
ASINEX-ZINC01235120