MMsINC Database Search


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MMsINC code: MMs03218439

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c3c(c4c(cc3)cccc4)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.733 kcal/mol

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

Topological Properties
Globularity: 0.00344354	Sterimol/B1: 2.097	Sterimol/B2: 2.11499	Sterimol/B3: 4.25765
Sterimol/B4: 5.06697	Sterimol/L: 14.2511

Surface and Volume Properties
Accessible surface: 448.201	Positive charged surface: 229.609	Negative charged surface: 186.707	Volume: 245.625
Hydrophobic surface: 401.122	Hydrophilic surface: 47.079

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.