MMsINC Database Search


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MMsINC code: MMs02379387

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

OC1(c2c(-c3nc4c(nc13)cccc4)cccc2)C

InChI:

InChI=1/C16H12N2O/c1-16(19)11-7-3-2-6-10(11)14-15(16)18-13-9-5-4-8-12(13)17-14/h2-9,19H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.56 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.45281	SlogP: 3.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0361401	Sterimol/B1: 2.30703	Sterimol/B2: 2.42134	Sterimol/B3: 4.1909
Sterimol/B4: 6.95466	Sterimol/L: 14.0914

Surface and Volume Properties
Accessible surface: 459.683	Positive charged surface: 260.16	Negative charged surface: 194.113	Volume: 238.25
Hydrophobic surface: 361.831	Hydrophilic surface: 97.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.