MMsINC Database Search


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MMsINC code: MMs03483648

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

OC(=O)c1c(cc(nc1NC#N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H13N3O2/c20-12-21-18-17(19(23)24)15(13-7-3-1-4-8-13)11-16(22-18)14-9-5-2-6-10-14/h1-11H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6499 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -5.45875	SlogP: 4.00678	Reactive groups: 0

Topological Properties
Globularity: 0.0421725	Sterimol/B1: 2.80662	Sterimol/B2: 3.07138	Sterimol/B3: 3.12581
Sterimol/B4: 8.98655	Sterimol/L: 14.6402

Surface and Volume Properties
Accessible surface: 552.501	Positive charged surface: 274.854	Negative charged surface: 268.327	Volume: 297.625
Hydrophobic surface: 365.534	Hydrophilic surface: 186.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03483649
PUBCHEM-ZINC05999721