MMsINC Database Search


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MMsINC code: MMs00851119

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H14N4O2/c24-18(21-12-13-5-3-9-20-11-13)15-7-4-10-23-17(15)22-16-8-2-1-6-14(16)19(23)25/h1-11H,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0285 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -3.70461	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0275031	Sterimol/B1: 3.49026	Sterimol/B2: 3.56372	Sterimol/B3: 3.73865
Sterimol/B4: 6.97553	Sterimol/L: 18.1826

Surface and Volume Properties
Accessible surface: 570.548	Positive charged surface: 343.04	Negative charged surface: 227.508	Volume: 302.625
Hydrophobic surface: 464.083	Hydrophilic surface: 106.465

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