MMsINC Database Search


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MMsINC code: MMs01679756

Type: Neutral
Formula: C₁₈H₁₂N₄O₃

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H12N4O3/c23-16(20-13-5-1-4-12-11(13)3-2-8-19-12)10-6-7-14-15(9-10)22-18(25)17(24)21-14/h1-9H,(H,20,23)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.988 kcal/mol

Physical Properties
Molecular Weight: 332.319 g/mol	logS: -4.49643	SlogP: 2.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0107566	Sterimol/B1: 2.16063	Sterimol/B2: 2.54341	Sterimol/B3: 3.00417
Sterimol/B4: 7.37401	Sterimol/L: 17.2545

Surface and Volume Properties
Accessible surface: 540.406	Positive charged surface: 295.951	Negative charged surface: 238.958	Volume: 292.75
Hydrophobic surface: 336.328	Hydrophilic surface: 204.078

Pharmacophoric Properties
Hydrogen bond donors: 3	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.