MMsINC Database Search


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MMsINC code: MMs02316218

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

Nc1c2Cc3c(-c2ccc1)cccc3

InChI:

InChI=1/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3661 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.68957	SlogP: 2.83997	Reactive groups: 0

Topological Properties
Globularity: 0.00900202	Sterimol/B1: 2.37796	Sterimol/B2: 2.38014	Sterimol/B3: 3.43135
Sterimol/B4: 4.84119	Sterimol/L: 11.9023

Surface and Volume Properties
Accessible surface: 384.158	Positive charged surface: 222.85	Negative charged surface: 150.195	Volume: 188.875
Hydrophobic surface: 328.343	Hydrophilic surface: 55.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.