MMsINC Database Search


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MMsINC code: MMs00289329

Type: Neutral
Formula: C₂₅H₁₆N₄O₂

SMILES:

o1c2c(nc1-c1ccncc1)cc(cc2)Cc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C25H16N4O2/c1-3-22-20(28-24(30-22)18-5-9-26-10-6-18)14-16(1)13-17-2-4-23-21(15-17)29-25(31-23)19-7-11-27-12-8-19/h1-12,14-15H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7541 kcal/mol

Physical Properties
Molecular Weight: 404.429 g/mol	logS: -7.61632	SlogP: 5.68377	Reactive groups: 0

Topological Properties
Globularity: 0.0847294	Sterimol/B1: 2.96688	Sterimol/B2: 3.38215	Sterimol/B3: 6.24375
Sterimol/B4: 6.56058	Sterimol/L: 20.7162

Surface and Volume Properties
Accessible surface: 686.367	Positive charged surface: 463.952	Negative charged surface: 222.415	Volume: 379.75
Hydrophobic surface: 578.452	Hydrophilic surface: 107.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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.