MMsINC Database Search


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MMsINC code: MMs00595945

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

o1c2c(nc1-c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C17H11NO/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6262 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -6.57843	SlogP: 4.648	Reactive groups: 0

Topological Properties
Globularity: 0.0314141	Sterimol/B1: 2.6956	Sterimol/B2: 2.82958	Sterimol/B3: 3.38877
Sterimol/B4: 7.12409	Sterimol/L: 14.208

Surface and Volume Properties
Accessible surface: 465.98	Positive charged surface: 239.799	Negative charged surface: 216.439	Volume: 241.5
Hydrophobic surface: 431.609	Hydrophilic surface: 34.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.