MMsINC Database Search


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MMsINC code: MMs02637240

Type: Neutral
Formula: C₁₈H₁₂N₄O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cccnc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7882 kcal/mol

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

Topological Properties
Globularity: 0.0110401	Sterimol/B1: 2.48009	Sterimol/B2: 2.54786	Sterimol/B3: 2.94248
Sterimol/B4: 8.84789	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 556.827	Positive charged surface: 350.492	Negative charged surface: 206.334	Volume: 288.875
Hydrophobic surface: 440.723	Hydrophilic surface: 116.104

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.