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OAKWOOD-ZINC04244051

 MMsINC code: MMs02549246
Type: Neutral
Formula: C7H13N3
SMILES:   n1ccn(CCC)c1CN
InChI:   InChI=1/C7H13N3/c1-2-4-10-5-3-9-7(10)6-8/h3,5H,2,4,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.15357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: 0.09117  SlogP: 1.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130868  Sterimol/B1: 2.77977  Sterimol/B2: 2.95888  Sterimol/B3: 3.95199
  Sterimol/B4: 4.95673  Sterimol/L: 9.54816 
 
 Surface and Volume Properties
  Accessible surface: 347.266  Positive charged surface: 275.357  Negative charged surface: 71.9096  Volume: 153.25
  Hydrophobic surface: 219.635  Hydrophilic surface: 127.631
 
 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


MMs02549247
OAKWOOD-ZINC04244051


MMs02549248
OAKWOOD-ZINC04244051