MMsINC Database Search


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MMsINC code: MMs00734191

Type: Neutral
Formula: C₂₅H₁₉N₅O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C25H19N5O/c1-15-16(2)28-23-13-18(10-11-22(23)27-15)25(31)29-19-7-5-6-17(12-19)24-14-26-20-8-3-4-9-21(20)30-24/h3-14H,1-2H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.018 kcal/mol

Physical Properties
Molecular Weight: 405.461 g/mol	logS: -4.97523	SlogP: 5.10914	Reactive groups: 0

Topological Properties
Globularity: 0.0142467	Sterimol/B1: 2.44146	Sterimol/B2: 3.91301	Sterimol/B3: 5.79823
Sterimol/B4: 7.3074	Sterimol/L: 19.7108

Surface and Volume Properties
Accessible surface: 690.855	Positive charged surface: 404.972	Negative charged surface: 281.273	Volume: 388.125
Hydrophobic surface: 577.426	Hydrophilic surface: 113.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.