MMsINC Database Search


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MMsINC code: MMs02235417

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C14H11N/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4958 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.86152	SlogP: 3.5752	Reactive groups: 0

Topological Properties
Globularity: 1.34015e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09968	Sterimol/B3: 3.55143
Sterimol/B4: 5.7247	Sterimol/L: 12.2164

Surface and Volume Properties
Accessible surface: 395.586	Positive charged surface: 206.116	Negative charged surface: 167.327	Volume: 198.625
Hydrophobic surface: 335.042	Hydrophilic surface: 60.544

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.