MMsINC Database Search


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MMsINC code: MMs00008775

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(c3c(c1)c1c(cc3)cccc1)cccc2

InChI:

InChI=1/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9715 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -6.7394	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 1.09001e-07	Sterimol/B1: 2.09763	Sterimol/B2: 2.09927	Sterimol/B3: 4.63532
Sterimol/B4: 5.09625	Sterimol/L: 14.3201

Surface and Volume Properties
Accessible surface: 454.242	Positive charged surface: 219.551	Negative charged surface: 201.477	Volume: 246.375
Hydrophobic surface: 401.841	Hydrophilic surface: 52.401

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.