MMsINC Database Search


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MMsINC code: MMs02277287

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(c3c(c1)cccc3)c1c(cc2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.376 kcal/mol

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

Topological Properties
Globularity: 0.0118662	Sterimol/B1: 2.42919	Sterimol/B2: 2.54158	Sterimol/B3: 4.24076
Sterimol/B4: 6.57938	Sterimol/L: 12.5527

Surface and Volume Properties
Accessible surface: 444.682	Positive charged surface: 228.977	Negative charged surface: 184.097	Volume: 245.5
Hydrophobic surface: 394.206	Hydrophilic surface: 50.476

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.