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PUBCHEM-ZINC05964417

 MMsINC code: MMs03464795
Type: Neutral
Formula: C6H11N3
SMILES:   NC1N(N)C(=CC=C1)C
InChI:   InChI=1/C6H11N3/c1-5-3-2-4-6(7)9(5)8/h2-4,6H,7-8H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: -0.14289  SlogP: -0.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280978  Sterimol/B1: 3.10436  Sterimol/B2: 3.21335  Sterimol/B3: 3.62433
  Sterimol/B4: 4.2833  Sterimol/L: 8.80123 
 
 Surface and Volume Properties
  Accessible surface: 308.546  Positive charged surface: 208.614  Negative charged surface: 99.9315  Volume: 133.125
  Hydrophobic surface: 182.462  Hydrophilic surface: 126.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.