MMsINC Database Search


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MMsINC code: MMs02178855

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

Nc1cc(ccc1)\C=C/c1ccc(N)cc1

InChI:

InChI=1/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1164 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.70082	SlogP: 3.0214	Reactive groups: 0

Topological Properties
Globularity: 0.100879	Sterimol/B1: 2.12583	Sterimol/B2: 3.04941	Sterimol/B3: 4.47219
Sterimol/B4: 6.07184	Sterimol/L: 12.3264

Surface and Volume Properties
Accessible surface: 429.206	Positive charged surface: 280.56	Negative charged surface: 148.647	Volume: 220.375
Hydrophobic surface: 304.916	Hydrophilic surface: 124.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.