MMsINC Database Search


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MMsINC code: MMs02319084

Type: Tautomer
Formula: C₁₄H₁₃N

SMILES:

N1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13N/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-15H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5026 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.04212	SlogP: 3.2632	Reactive groups: 1

Topological Properties
Globularity: 0.0445038	Sterimol/B1: 2.99821	Sterimol/B2: 3.10851	Sterimol/B3: 3.4753
Sterimol/B4: 4.36138	Sterimol/L: 14.1052

Surface and Volume Properties
Accessible surface: 425.354	Positive charged surface: 238.34	Negative charged surface: 187.014	Volume: 210.5
Hydrophobic surface: 400.303	Hydrophilic surface: 25.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02319083
NCID-ZINC01686012