MMsINC Database Search


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MMsINC code: MMs00582830

Type: Neutral
Formula: C₁₅H₁₁N₅O₃

SMILES:

OC(=O)c1ccccc1NC(=O)c1cc(ncc1)-n1cnnc1

InChI:

InChI=1/C15H11N5O3/c21-14(19-12-4-2-1-3-11(12)15(22)23)10-5-6-16-13(7-10)20-8-17-18-9-20/h1-9H,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4959 kcal/mol

Physical Properties
Molecular Weight: 309.285 g/mol	logS: -2.69376	SlogP: 1.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0129135	Sterimol/B1: 2.57725	Sterimol/B2: 2.70548	Sterimol/B3: 3.22413
Sterimol/B4: 6.47984	Sterimol/L: 16.0453

Surface and Volume Properties
Accessible surface: 516.784	Positive charged surface: 311.778	Negative charged surface: 205.006	Volume: 269.5
Hydrophobic surface: 333.312	Hydrophilic surface: 183.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00582831
CHEMBLOCK-ZINC06668580