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PUBCHEM-ZINC05698869

 MMsINC code: MMs03352208
Type: Neutral
Formula: C7H11N3
SMILES:   n1cc(N)ccc1N(C)C
InChI:   InChI=1/C7H11N3/c1-10(2)7-4-3-6(8)5-9-7/h3-5H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -0.08629  SlogP: 0.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245463  Sterimol/B1: 2.34591  Sterimol/B2: 2.40203  Sterimol/B3: 2.40501
  Sterimol/B4: 4.84071  Sterimol/L: 10.7671 
 
 Surface and Volume Properties
  Accessible surface: 331.215  Positive charged surface: 284.485  Negative charged surface: 46.7297  Volume: 144.125
  Hydrophobic surface: 255.457  Hydrophilic surface: 75.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.