MMsINC Database Search


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MMsINC code: MMs01686431

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H16N4O2/c1-13(23)20-15-4-2-5-16(12-15)21-18(24)14-6-8-17(9-7-14)22-11-3-10-19-22/h2-12H,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0853 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.71823	SlogP: 3.083	Reactive groups: 0

Topological Properties
Globularity: 0.0116976	Sterimol/B1: 2.24703	Sterimol/B2: 2.4157	Sterimol/B3: 3.01519
Sterimol/B4: 7.9983	Sterimol/L: 19.0168

Surface and Volume Properties
Accessible surface: 575.509	Positive charged surface: 328.061	Negative charged surface: 247.449	Volume: 306.25
Hydrophobic surface: 455.477	Hydrophilic surface: 120.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.