MMsINC Database Search


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MMsINC code: MMs00007710

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

Nc1ccc(cc1)\C=C\c1ccc(N)cc1

InChI:

InChI=1/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8854 kcal/mol

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

Topological Properties
Globularity: 2.60395e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.10303	Sterimol/B3: 2.48842
Sterimol/B4: 5.32056	Sterimol/L: 15.8864

Surface and Volume Properties
Accessible surface: 453.633	Positive charged surface: 269.372	Negative charged surface: 184.261	Volume: 224
Hydrophobic surface: 329.052	Hydrophilic surface: 124.581

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

MMs00007711
ACROSORGANICS-ZINC00404346