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OAKWOOD-ZINC02511077

 MMsINC code: MMs02544039
Type: Tautomer
Formula: C8H16N4
SMILES:   n1n(CCN(C)C)c(N)cc1C
InChI:   InChI=1/C8H16N4/c1-7-6-8(9)12(10-7)5-4-11(2)3/h6H,4-5,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.244 g/mol  logS: 0.04165  SlogP: 0.60172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962496  Sterimol/B1: 2.42207  Sterimol/B2: 2.86668  Sterimol/B3: 3.56618
  Sterimol/B4: 6.06829  Sterimol/L: 12.4046 
 
 Surface and Volume Properties
  Accessible surface: 400.789  Positive charged surface: 320.742  Negative charged surface: 80.0467  Volume: 180.625
  Hydrophobic surface: 329.466  Hydrophilic surface: 71.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02544038
OAKWOOD-ZINC02511077