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PUBCHEM-ZINC00182875

 MMsINC code: MMs02637262
Type: Neutral
Formula: C10H17N3
SMILES:   n1c(cc(nc1N(CC)CC)C)C
InChI:   InChI=1/C10H17N3/c1-5-13(6-2)10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -2.09809  SlogP: 1.93964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127974  Sterimol/B1: 2.1584  Sterimol/B2: 2.7808  Sterimol/B3: 4.18685
  Sterimol/B4: 6.53474  Sterimol/L: 9.79677 
 
 Surface and Volume Properties
  Accessible surface: 420.108  Positive charged surface: 309.85  Negative charged surface: 110.258  Volume: 200.25
  Hydrophobic surface: 352.561  Hydrophilic surface: 67.547
 
 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.