MMsINC Database Search


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MMsINC code: MMs00967147

Type: Neutral
Formula: C₁₇H₁₂N₄O₃

SMILES:

O1c2c(-c3n(ncc3C1=O)CC(=O)Nc1cccnc1)cccc2

InChI:

InChI=1/C17H12N4O3/c22-15(20-11-4-3-7-18-8-11)10-21-16-12-5-1-2-6-14(12)24-17(23)13(16)9-19-21/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.19 kcal/mol

Physical Properties
Molecular Weight: 320.308 g/mol	logS: -3.7287	SlogP: 2.3828	Reactive groups: 0

Topological Properties
Globularity: 0.125583	Sterimol/B1: 2.87981	Sterimol/B2: 2.88421	Sterimol/B3: 4.88459
Sterimol/B4: 8.21521	Sterimol/L: 14.3805

Surface and Volume Properties
Accessible surface: 534.327	Positive charged surface: 333.421	Negative charged surface: 200.907	Volume: 286.25
Hydrophobic surface: 395.961	Hydrophilic surface: 138.366

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.