MMsINC Database Search


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MMsINC code: MMs00291500

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

OC1(c2c(-c3ncccc13)cccc2)c1ccccc1

InChI:

InChI=1/C18H13NO/c20-18(13-7-2-1-3-8-13)15-10-5-4-9-14(15)17-16(18)11-6-12-19-17/h1-12,20H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1797 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -4.18324	SlogP: 3.6577	Reactive groups: 0

Topological Properties
Globularity: 0.213314	Sterimol/B1: 2.9622	Sterimol/B2: 4.17795	Sterimol/B3: 5.15989
Sterimol/B4: 7.4023	Sterimol/L: 11.9513

Surface and Volume Properties
Accessible surface: 469.202	Positive charged surface: 264.92	Negative charged surface: 201.01	Volume: 257.125
Hydrophobic surface: 419.394	Hydrophilic surface: 49.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.