MMsINC Database Search


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MMsINC code: MMs01940266

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

Oc1ccccc1-c1n[nH]c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H12N4O2/c20-14-6-2-1-5-11(14)12-8-13(19-18-12)15(21)17-10-4-3-7-16-9-10/h1-9,20H,(H,17,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8104 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -2.71892	SlogP: 2.4296	Reactive groups: 0

Topological Properties
Globularity: 0.00709805	Sterimol/B1: 2.36418	Sterimol/B2: 2.51437	Sterimol/B3: 2.79095
Sterimol/B4: 5.77059	Sterimol/L: 17.7165

Surface and Volume Properties
Accessible surface: 509.466	Positive charged surface: 316.945	Negative charged surface: 192.521	Volume: 257.25
Hydrophobic surface: 355.435	Hydrophilic surface: 154.031

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.