MMsINC Database Search


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MMsINC code: MMs02237969

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C1NC(=O)c2c1c(c1n(c3c(c1c2)cccc3)C)C

InChI:

InChI=1/C16H12N2O2/c1-8-13-11(15(19)17-16(13)20)7-10-9-5-3-4-6-12(9)18(2)14(8)10/h3-7H,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6728 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.23178	SlogP: 2.88272	Reactive groups: 0

Topological Properties
Globularity: 0.0113585	Sterimol/B1: 2.12417	Sterimol/B2: 2.26121	Sterimol/B3: 2.50439
Sterimol/B4: 7.44846	Sterimol/L: 13.6245

Surface and Volume Properties
Accessible surface: 455.052	Positive charged surface: 250.067	Negative charged surface: 192.807	Volume: 245.125
Hydrophobic surface: 325.769	Hydrophilic surface: 129.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.