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OAKWOOD-ZINC04243952

 MMsINC code: MMs02549179
Type: Neutral
Formula: C8H15N3
SMILES:   n1ccn(CC)c1CNCC
InChI:   InChI=1/C8H15N3/c1-3-9-7-8-10-5-6-11(8)4-2/h5-6,9H,3-4,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: -0.10985  SlogP: 1.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133677  Sterimol/B1: 2.27396  Sterimol/B2: 3.89434  Sterimol/B3: 4.2346
  Sterimol/B4: 4.53168  Sterimol/L: 11.5634 
 
 Surface and Volume Properties
  Accessible surface: 376.577  Positive charged surface: 291.921  Negative charged surface: 84.6556  Volume: 171.875
  Hydrophobic surface: 280.885  Hydrophilic surface: 95.692
 
 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


MMs02549181
OAKWOOD-ZINC04243952


MMs02549180
OAKWOOD-ZINC04243952