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NCID-ZINC01703663

 MMsINC code: MMs02332685
Type: Tautomer
Formula: C12H19N5
SMILES:   N(=NN(CCCC)C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C12H19N5/c1-3-4-9-17(2)16-15-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3,(H3,13,14)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.72377  SlogP: 2.70127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343364  Sterimol/B1: 2.94814  Sterimol/B2: 3.2574  Sterimol/B3: 3.26527
  Sterimol/B4: 5.51456  Sterimol/L: 16.3759 
 
 Surface and Volume Properties
  Accessible surface: 507.755  Positive charged surface: 359.183  Negative charged surface: 148.572  Volume: 246.125
  Hydrophobic surface: 371.829  Hydrophilic surface: 135.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02332684
NCID-ZINC01703663