MMsINC Database Search


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MMsINC code: MMs00156901

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O=C1Nc2c(N(C1)c1nc(c3c(n1)cccc3)-c1ccccc1)cccc2

InChI:

InChI=1/C22H16N4O/c27-20-14-26(19-13-7-6-12-18(19)23-20)22-24-17-11-5-4-10-16(17)21(25-22)15-8-2-1-3-9-15/h1-13H,14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.789 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -7.23354	SlogP: 4.387	Reactive groups: 0

Topological Properties
Globularity: 0.0334351	Sterimol/B1: 2.87533	Sterimol/B2: 2.89076	Sterimol/B3: 3.79061
Sterimol/B4: 8.69134	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 590.283	Positive charged surface: 329.341	Negative charged surface: 252.818	Volume: 334
Hydrophobic surface: 480.279	Hydrophilic surface: 110.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.