MMsINC Database Search


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MMsINC code: MMs00789644

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

OC(=O)c1ccc(cc1)/C(=C\c1c2c(n(c1)C)cccc2)/C#N

InChI:

InChI=1/C19H14N2O2/c1-21-12-16(17-4-2-3-5-18(17)21)10-15(11-20)13-6-8-14(9-7-13)19(22)23/h2-10,12H,1H3,(H,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6405 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.17243	SlogP: 4.29988	Reactive groups: 0

Topological Properties
Globularity: 0.0970748	Sterimol/B1: 2.10021	Sterimol/B2: 2.56592	Sterimol/B3: 4.58493
Sterimol/B4: 9.65056	Sterimol/L: 14.2536

Surface and Volume Properties
Accessible surface: 532.667	Positive charged surface: 293.711	Negative charged surface: 233.834	Volume: 292.75
Hydrophobic surface: 357.035	Hydrophilic surface: 175.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00789645
CHEMBRIDGE-ZINC04811110