MMsINC Database Search


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MMsINC code: MMs01715411

Type: Neutral
Formula: C₂₄H₁₈N₆O

SMILES:

O=C(N\N=C\c1cn(nc1-c1cccnc1)-c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H18N6O/c31-24(21-15-26-22-11-5-4-10-20(21)22)28-27-14-18-16-30(19-8-2-1-3-9-19)29-23(18)17-7-6-12-25-13-17/h1-16,26H,(H,28,31)/b27-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.229 kcal/mol

Physical Properties
Molecular Weight: 406.449 g/mol	logS: -5.119	SlogP: 4.1795	Reactive groups: 0

Topological Properties
Globularity: 0.00788731	Sterimol/B1: 2.70007	Sterimol/B2: 3.35452	Sterimol/B3: 3.9365
Sterimol/B4: 7.29936	Sterimol/L: 21.4806

Surface and Volume Properties
Accessible surface: 681.706	Positive charged surface: 387.106	Negative charged surface: 290.005	Volume: 389.25
Hydrophobic surface: 540.345	Hydrophilic surface: 141.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.