MMsINC Database Search


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MMsINC code: MMs00641151

Type: Neutral
Formula: C₂₆H₁₈N₄O

SMILES:

O=C(Nc1ccncc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H18N4O/c31-26(28-21-13-15-27-16-14-21)20-11-12-22-23(17-20)30-25(19-9-5-2-6-10-19)24(29-22)18-7-3-1-4-8-18/h1-17H,(H,27,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.422 kcal/mol

Physical Properties
Molecular Weight: 402.457 g/mol	logS: -6.18629	SlogP: 5.6111	Reactive groups: 0

Topological Properties
Globularity: 0.0186681	Sterimol/B1: 2.73498	Sterimol/B2: 3.09259	Sterimol/B3: 3.11727
Sterimol/B4: 8.4513	Sterimol/L: 19.7055

Surface and Volume Properties
Accessible surface: 668.564	Positive charged surface: 403.169	Negative charged surface: 260.433	Volume: 385.75
Hydrophobic surface: 575.651	Hydrophilic surface: 92.913

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

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Ions/Tautomers related molecules: no related molecules available.