MMsINC Database Search


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MMsINC code: MMs02464613

Type: Neutral
Formula: C₁₇H₁₀N₂O₂

SMILES:

o1c2c(c3c1cccc3)cc1NC(=O)c3n(-c1c2)ccc3

InChI:

InChI=1/C17H10N2O2/c20-17-13-5-3-7-19(13)14-9-16-11(8-12(14)18-17)10-4-1-2-6-15(10)21-16/h1-9H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0484 kcal/mol

Physical Properties
Molecular Weight: 274.279 g/mol	logS: -5.31539	SlogP: 3.9424	Reactive groups: 0

Topological Properties
Globularity: 4.37253e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09869	Sterimol/B3: 3.74788
Sterimol/B4: 4.98148	Sterimol/L: 15.3254

Surface and Volume Properties
Accessible surface: 473.322	Positive charged surface: 226.84	Negative charged surface: 235.625	Volume: 252.875
Hydrophobic surface: 361.382	Hydrophilic surface: 111.94

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.