MMsINC Database Search


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MMsINC code: MMs00069335

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C19H13N3O2/c23-18(13-6-2-1-3-7-13)21-15-9-4-8-14(12-15)19-22-17-16(24-19)10-5-11-20-17/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.553 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -7.12202	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0128412	Sterimol/B1: 2.6053	Sterimol/B2: 3.00011	Sterimol/B3: 3.52591
Sterimol/B4: 7.87942	Sterimol/L: 17.8775

Surface and Volume Properties
Accessible surface: 563.697	Positive charged surface: 323.715	Negative charged surface: 239.982	Volume: 295.5
Hydrophobic surface: 463.672	Hydrophilic surface: 100.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.