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PUBCHEM-ZINC00402168

 MMsINC code: MMs02676117
Type: Neutral
Formula: C8H13N3
SMILES:   n1c(cc(nc1N(C)C)C)C
InChI:   InChI=1/C8H13N3/c1-6-5-7(2)10-8(9-6)11(3)4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.40704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.44367  SlogP: 1.15944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479799  Sterimol/B1: 2.23289  Sterimol/B2: 2.51206  Sterimol/B3: 2.51332
  Sterimol/B4: 7.25567  Sterimol/L: 9.79623 
 
 Surface and Volume Properties
  Accessible surface: 372.105  Positive charged surface: 303.273  Negative charged surface: 68.8318  Volume: 167
  Hydrophobic surface: 354.505  Hydrophilic surface: 17.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.