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MMsINC code: MMs00537374

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

[nH]1c2CCN(Cc2c2c1cccc2)C

InChI:

InChI=1/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3164 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.88302	SlogP: 2.42217	Reactive groups: 0

Topological Properties
Globularity: 0.0335496	Sterimol/B1: 2.32941	Sterimol/B2: 2.78907	Sterimol/B3: 3.1722
Sterimol/B4: 5.47479	Sterimol/L: 12.6474

Surface and Volume Properties
Accessible surface: 394.492	Positive charged surface: 293.807	Negative charged surface: 95.3124	Volume: 193.875
Hydrophobic surface: 358.02	Hydrophilic surface: 36.472

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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Parent related molecule:

MMs00537373
CHEMBLOCK-ZINC03164285