MMsINC Database Search


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MMsINC code: MMs01963505

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H12N4O3/c1-8-3-2-4-12(16-8)19-13(20)9-5-6-10-11(7-9)18-15(22)14(21)17-10/h2-7H,1H3,(H,17,21)(H,18,22)(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9913 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -3.2744	SlogP: 1.53292	Reactive groups: 0

Topological Properties
Globularity: 0.003022	Sterimol/B1: 2.11907	Sterimol/B2: 2.20428	Sterimol/B3: 2.514
Sterimol/B4: 6.51471	Sterimol/L: 16.823

Surface and Volume Properties
Accessible surface: 513.521	Positive charged surface: 289.346	Negative charged surface: 224.174	Volume: 259.625
Hydrophobic surface: 312.329	Hydrophilic surface: 201.192

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.