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NCID-ZINC01607034

 MMsINC code: MMs02258874
Type: Tautomer
Formula: C6H13N3
SMILES:   N1CCCN=C1N(C)C
InChI:   InChI=1/C6H13N3/c1-9(2)6-7-4-3-5-8-6/h3-5H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.191 g/mol  logS: 0.05628  SlogP: -0.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880673  Sterimol/B1: 2.30979  Sterimol/B2: 2.84967  Sterimol/B3: 2.98528
  Sterimol/B4: 4.90905  Sterimol/L: 9.95725 
 
 Surface and Volume Properties
  Accessible surface: 325.125  Positive charged surface: 308.926  Negative charged surface: 16.1989  Volume: 140
  Hydrophobic surface: 285.427  Hydrophilic surface: 39.698
 
 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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Parent related molecule:


MMs02258873
NCID-ZINC01607034