MMsINC Database Search


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MMsINC code: MMs00708295

Type: Neutral
Formula: C₁₉H₁₃N₅O₂

SMILES:

o1c2c(nc1Nc1nc(-c3ccc(OC)cc3)c(cn1)C#N)cccc2

InChI:

InChI=1/C19H13N5O2/c1-25-14-8-6-12(7-9-14)17-13(10-20)11-21-18(23-17)24-19-22-15-4-2-3-5-16(15)26-19/h2-9,11H,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.057 kcal/mol

Physical Properties
Molecular Weight: 343.346 g/mol	logS: -6.53804	SlogP: 3.90868	Reactive groups: 0

Topological Properties
Globularity: 0.00964246	Sterimol/B1: 2.53017	Sterimol/B2: 3.2685	Sterimol/B3: 3.82319
Sterimol/B4: 5.71084	Sterimol/L: 20.3664

Surface and Volume Properties
Accessible surface: 603.365	Positive charged surface: 384.615	Negative charged surface: 214.652	Volume: 315.375
Hydrophobic surface: 433.759	Hydrophilic surface: 169.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.