MMsINC Database Search


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MMsINC code: MMs00641152

Type: Neutral
Formula: C₂₆H₁₈N₄O

SMILES:

O=C(Nc1cccnc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.929 kcal/mol

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

Topological Properties
Globularity: 0.0136243	Sterimol/B1: 2.61435	Sterimol/B2: 3.23599	Sterimol/B3: 3.41235
Sterimol/B4: 8.46932	Sterimol/L: 20.224

Surface and Volume Properties
Accessible surface: 666.504	Positive charged surface: 397.71	Negative charged surface: 263.536	Volume: 386.375
Hydrophobic surface: 576.492	Hydrophilic surface: 90.012

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.