MMsINC Database Search


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MMsINC code: MMs02351339

Type: Tautomer
Formula: C₁₄H₁₃N

SMILES:

N1Cc2c(-c3c(C1)cccc3)cccc2

InChI:

InChI=1/C14H13N/c1-3-7-13-11(5-1)9-15-10-12-6-2-4-8-14(12)13/h1-8,15H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1036 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.67416	SlogP: 3.4896	Reactive groups: 0

Topological Properties
Globularity: 0.12646	Sterimol/B1: 3.13502	Sterimol/B2: 3.21752	Sterimol/B3: 3.62402
Sterimol/B4: 4.89717	Sterimol/L: 12.1249

Surface and Volume Properties
Accessible surface: 393.409	Positive charged surface: 248.38	Negative charged surface: 141.952	Volume: 204.25
Hydrophobic surface: 343.129	Hydrophilic surface: 50.28

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

search links for this molecule:

Parent related molecule:

MMs02351338
NCID-ZINC01727821