MMsINC Database Search


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MMsINC code: MMs00665563

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1cccnc1

InChI:

InChI=1/C20H14N4O3/c25-18(23-15-4-2-8-22-11-15)14-5-6-16-17(9-14)20(27)24(19(16)26)12-13-3-1-7-21-10-13/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.284 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -3.15634	SlogP: 2.7915	Reactive groups: 0

Topological Properties
Globularity: 0.0411573	Sterimol/B1: 2.55751	Sterimol/B2: 3.29543	Sterimol/B3: 4.55482
Sterimol/B4: 6.67803	Sterimol/L: 18.971

Surface and Volume Properties
Accessible surface: 598.002	Positive charged surface: 384.057	Negative charged surface: 213.945	Volume: 324.625
Hydrophobic surface: 451.585	Hydrophilic surface: 146.417

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.