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ALFAAESAR-ZINC00005898

 MMsINC code: MMs00019206
Type: Tautomer
Formula: C9H12N2
SMILES:   n1cc(ccc1)C1NCCC1
InChI:   InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.41962  SlogP: 1.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122261  Sterimol/B1: 3.00421  Sterimol/B2: 3.16325  Sterimol/B3: 3.24237
  Sterimol/B4: 4.0161  Sterimol/L: 10.7066 
 
 Surface and Volume Properties
  Accessible surface: 342.66  Positive charged surface: 260.341  Negative charged surface: 82.3191  Volume: 157.75
  Hydrophobic surface: 305.576  Hydrophilic surface: 37.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00019205
ALFAAESAR-ZINC00005898