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NCID-ZINC01703650

 MMsINC code: MMs02332679
Type: Tautomer
Formula: C12H19N5
SMILES:   N(=NN(CC(C)C)C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C12H19N5/c1-9(2)8-17(3)16-15-11-6-4-10(5-7-11)12(13)14/h4-7,9H,8H2,1-3H3,(H3,13,14)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.41032  SlogP: 2.55717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037789  Sterimol/B1: 3.03294  Sterimol/B2: 3.25989  Sterimol/B3: 3.40337
  Sterimol/B4: 5.09135  Sterimol/L: 15.5774 
 
 Surface and Volume Properties
  Accessible surface: 492.672  Positive charged surface: 340.597  Negative charged surface: 152.076  Volume: 245.875
  Hydrophobic surface: 339.449  Hydrophilic surface: 153.223
 
 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:


MMs02332678
NCID-ZINC01703650