MMsINC Database Search


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MMsINC code: MMs02795974

Type: Ionized
Formula: C₂₁H₁₅N₄O₂-

SMILES:

O=C([O-])c1c2c(ncnc2Nc2ccc(Nc3ccccc3)cc2)ccc1

InChI:

InChI=1/C21H16N4O2/c26-21(27)17-7-4-8-18-19(17)20(23-13-22-18)25-16-11-9-15(10-12-16)24-14-5-2-1-3-6-14/h1-13,24H,(H,26,27)(H,22,23,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.642 kcal/mol

Physical Properties
Molecular Weight: 355.377 g/mol	logS: -5.91617	SlogP: 3.4805	Reactive groups: 0

Topological Properties
Globularity: 0.0131501	Sterimol/B1: 2.67208	Sterimol/B2: 2.83845	Sterimol/B3: 4.0753
Sterimol/B4: 6.30873	Sterimol/L: 19.0936

Surface and Volume Properties
Accessible surface: 605.055	Positive charged surface: 334.263	Negative charged surface: 264.262	Volume: 336.75
Hydrophobic surface: 456.016	Hydrophilic surface: 149.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02795973
PUBCHEM-ZINC01293060