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ASINEX-ZINC04384436

 MMsINC code: MMs00329154
Type: Tautomer
Formula: C6H11N3
SMILES:   [nH]1ncc(c1)CCNC
InChI:   InChI=1/C6H11N3/c1-7-3-2-6-4-8-9-5-6/h4-5,7H,2-3H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.37711  SlogP: 0.17157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105891  Sterimol/B1: 2.13455  Sterimol/B2: 3.44336  Sterimol/B3: 3.5967
  Sterimol/B4: 3.80337  Sterimol/L: 11.2151 
 
 Surface and Volume Properties
  Accessible surface: 327.773  Positive charged surface: 268.304  Negative charged surface: 59.4692  Volume: 134.5
  Hydrophobic surface: 214.388  Hydrophilic surface: 113.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00329153
ASINEX-ZINC04384436