MMsINC Database Search


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MMsINC code: MMs02818894

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

O=C1Nc2c(-c3c1cccc3)cc1c(c2)cccc1

InChI:

InChI=1/C17H11NO/c19-17-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)10-16(15)18-17/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3284 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -6.01363	SlogP: 4.0725	Reactive groups: 0

Topological Properties
Globularity: 6.86287e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09969	Sterimol/B3: 3.09746
Sterimol/B4: 6.10287	Sterimol/L: 14.2339

Surface and Volume Properties
Accessible surface: 446.828	Positive charged surface: 216.503	Negative charged surface: 208.182	Volume: 240.5
Hydrophobic surface: 381.663	Hydrophilic surface: 65.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.