MMsINC Database Search


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MMsINC code: MMs02372766

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

O=C1N=CNc2n(cc(c12)-c1ccccc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.086 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -5.31781	SlogP: 3.4376	Reactive groups: 0

Topological Properties
Globularity: 0.0940975	Sterimol/B1: 3.24381	Sterimol/B2: 3.92599	Sterimol/B3: 4.62084
Sterimol/B4: 7.37975	Sterimol/L: 15.6258

Surface and Volume Properties
Accessible surface: 545.704	Positive charged surface: 288.919	Negative charged surface: 256.784	Volume: 293.875
Hydrophobic surface: 402.772	Hydrophilic surface: 142.932

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.