MMsINC Database Search


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MMsINC code: MMs02130550

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O(c1cccnc1)c1ncc(NC(=O)NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H14N4O3/c23-17(13-5-2-1-3-6-13)22-18(24)21-14-8-9-16(20-11-14)25-15-7-4-10-19-12-15/h1-12H,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5183 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -3.16109	SlogP: 3.2308	Reactive groups: 0

Topological Properties
Globularity: 0.0282185	Sterimol/B1: 3.13324	Sterimol/B2: 3.4387	Sterimol/B3: 3.65727
Sterimol/B4: 5.42336	Sterimol/L: 20.0254

Surface and Volume Properties
Accessible surface: 592.867	Positive charged surface: 380.585	Negative charged surface: 212.282	Volume: 306.625
Hydrophobic surface: 478.558	Hydrophilic surface: 114.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.