MMsINC Database Search


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MMsINC code: MMs00479457

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N1C(c2c(N=C1C)cccc2)(C)C

InChI:

InChI=1/C11H14N2/c1-8-12-10-7-5-4-6-9(10)11(2,3)13-8/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.877 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.46592	SlogP: 2.8863	Reactive groups: 0

Topological Properties
Globularity: 0.159842	Sterimol/B1: 3.05714	Sterimol/B2: 3.23363	Sterimol/B3: 3.65667
Sterimol/B4: 6.02406	Sterimol/L: 10.8217

Surface and Volume Properties
Accessible surface: 375.605	Positive charged surface: 245.08	Negative charged surface: 130.525	Volume: 188.125
Hydrophobic surface: 313.58	Hydrophilic surface: 62.025

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

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Ions/Tautomers related molecules: no related molecules available.