MMsINC Database Search


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MMsINC code: MMs02217310

Type: Tautomer
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2c(nc1CCC)cc(cc2)C

InChI:

InChI=1/C11H14N2/c1-3-4-11-12-9-6-5-8(2)7-10(9)13-11/h5-7H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9473 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.98778	SlogP: 2.82379	Reactive groups: 0

Topological Properties
Globularity: 0.0310064	Sterimol/B1: 2.6788	Sterimol/B2: 3.03726	Sterimol/B3: 3.31679
Sterimol/B4: 4.88458	Sterimol/L: 13.5206

Surface and Volume Properties
Accessible surface: 409.994	Positive charged surface: 278.731	Negative charged surface: 131.263	Volume: 186.875
Hydrophobic surface: 343.641	Hydrophilic surface: 66.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02217309
NCID-ZINC00513934