MMsINC Database Search


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MMsINC code: MMs02303936

Type: Tautomer
Formula: C₁₁H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CN1CC1

InChI:

InChI=1/C11H12N2/c1-2-4-11-10(3-1)9(7-12-11)8-13-5-6-13/h1-4,7,12H,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9411 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.69507	SlogP: 2.2499	Reactive groups: 1

Topological Properties
Globularity: 0.0583707	Sterimol/B1: 2.53356	Sterimol/B2: 2.91836	Sterimol/B3: 3.27573
Sterimol/B4: 6.09236	Sterimol/L: 11.6066

Surface and Volume Properties
Accessible surface: 390.281	Positive charged surface: 225.919	Negative charged surface: 158.798	Volume: 182.625
Hydrophobic surface: 330.446	Hydrophilic surface: 59.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02303935
NCID-ZINC01667831