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NCID-ZINC04777931

 MMsINC code: MMs02405136
Type: Tautomer
Formula: C9H21N3
SMILES:   N(CC)(CC)C(N(CC)CC)=N
InChI:   InChI=1/C9H21N3/c1-5-11(6-2)9(10)12(7-3)8-4/h10H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.670745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -0.90195  SlogP: 1.60477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439021  Sterimol/B1: 3.1268  Sterimol/B2: 3.62137  Sterimol/B3: 4.65328
  Sterimol/B4: 5.2703  Sterimol/L: 10.6247 
 
 Surface and Volume Properties
  Accessible surface: 396.211  Positive charged surface: 300.067  Negative charged surface: 96.144  Volume: 204.25
  Hydrophobic surface: 260.903  Hydrophilic surface: 135.308
 
 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:


MMs02405135
NCID-ZINC04777931