MMsINC Database Search


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MMsINC code: MMs01781082

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1c2cc(C(OCCC#N)=O)c(nc2-c2c1cccc2)C

InChI:

InChI=1/C17H12N2O3/c1-10-13(17(21)22-8-4-7-18)9-14-15(19-10)11-5-2-3-6-12(11)16(14)20/h2-3,5-6,9H,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2471 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -3.90364	SlogP: 2.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0087603	Sterimol/B1: 2.20859	Sterimol/B2: 2.50319	Sterimol/B3: 2.50691
Sterimol/B4: 7.88055	Sterimol/L: 18.0807

Surface and Volume Properties
Accessible surface: 534.851	Positive charged surface: 316.78	Negative charged surface: 212.38	Volume: 274.125
Hydrophobic surface: 365.791	Hydrophilic surface: 169.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.