MMsINC Database Search


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MMsINC code: MMs00209982

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

OC(=O)c1cc(Nc2nc(nc3c2cccc3)-c2cccnc2)ccc1

InChI:

InChI=1/C20H14N4O2/c25-20(26)13-5-3-7-15(11-13)22-19-16-8-1-2-9-17(16)23-18(24-19)14-6-4-10-21-12-14/h1-12H,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9466 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.46292	SlogP: 4.1336	Reactive groups: 0

Topological Properties
Globularity: 0.0293792	Sterimol/B1: 2.55628	Sterimol/B2: 3.14846	Sterimol/B3: 3.16242
Sterimol/B4: 11.5917	Sterimol/L: 15.1365

Surface and Volume Properties
Accessible surface: 571.92	Positive charged surface: 332.137	Negative charged surface: 228.969	Volume: 318
Hydrophobic surface: 418.434	Hydrophilic surface: 153.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00209983
ASINEX-ZINC00892014