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OAKWOOD-ZINC04244052

 MMsINC code: MMs02549249
Type: Neutral
Formula: C8H15N3
SMILES:   n1ccn(CCCC)c1CN
InChI:   InChI=1/C8H15N3/c1-2-3-5-11-6-4-10-8(11)7-9/h4,6H,2-3,5,7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.15102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: -0.42405  SlogP: 1.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117101  Sterimol/B1: 2.35763  Sterimol/B2: 3.71518  Sterimol/B3: 4.22851
  Sterimol/B4: 4.69376  Sterimol/L: 10.9522 
 
 Surface and Volume Properties
  Accessible surface: 379.348  Positive charged surface: 303.873  Negative charged surface: 75.4747  Volume: 170.5
  Hydrophobic surface: 252.614  Hydrophilic surface: 126.734
 
 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


MMs02549250
OAKWOOD-ZINC04244052


MMs02549251
OAKWOOD-ZINC04244052