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ASINEX-ZINC06677618

 MMsINC code: MMs00442104
Type: Neutral
Formula: C9H17N3
SMILES:   n1ccn(CCCN)c1C(C)C
InChI:   InChI=1/C9H17N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3-4,6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.09641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.256 g/mol  logS: -0.17207  SlogP: 1.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169327  Sterimol/B1: 2.45393  Sterimol/B2: 2.97702  Sterimol/B3: 4.42612
  Sterimol/B4: 6.1589  Sterimol/L: 11.3092 
 
 Surface and Volume Properties
  Accessible surface: 401.734  Positive charged surface: 317.761  Negative charged surface: 83.9723  Volume: 188.625
  Hydrophobic surface: 269.18  Hydrophilic surface: 132.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00442106
ASINEX-ZINC06677618


MMs00442105
ASINEX-ZINC06677618