MMsINC Database Search


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MMsINC code: MMs02796042

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

OC(=O)c1cc2ncnc(NCc3ncccc3)c2cc1

InChI:

InChI=1/C15H12N4O2/c20-15(21)10-4-5-12-13(7-10)18-9-19-14(12)17-8-11-3-1-2-6-16-11/h1-7,9H,8H2,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0424 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -2.87422	SlogP: 2.6015	Reactive groups: 0

Topological Properties
Globularity: 0.0434356	Sterimol/B1: 2.42589	Sterimol/B2: 3.62793	Sterimol/B3: 4.80655
Sterimol/B4: 6.72628	Sterimol/L: 15.7642

Surface and Volume Properties
Accessible surface: 515.368	Positive charged surface: 327.965	Negative charged surface: 181.437	Volume: 255.375
Hydrophobic surface: 321.879	Hydrophilic surface: 193.489

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

MMs02796043
PUBCHEM-ZINC01293156