MMsINC Database Search


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MMsINC code: MMs00086762

Type: Neutral
Formula: C₁₈H₁₂N₄O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C18H12N4O2/c23-17(13-3-1-9-19-11-13)21-14-7-5-12(6-8-14)18-22-16-15(24-18)4-2-10-20-16/h1-11H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6761 kcal/mol

Physical Properties
Molecular Weight: 316.32 g/mol	logS: -5.86388	SlogP: 3.5371	Reactive groups: 0

Topological Properties
Globularity: 0.00636896	Sterimol/B1: 2.25366	Sterimol/B2: 2.85656	Sterimol/B3: 2.88154
Sterimol/B4: 5.26838	Sterimol/L: 19.9646

Surface and Volume Properties
Accessible surface: 558.6	Positive charged surface: 353.051	Negative charged surface: 205.549	Volume: 290.5
Hydrophobic surface: 441.113	Hydrophilic surface: 117.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.