MMsINC Database Search


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MMsINC code: MMs00333233

Type: Neutral
Formula: C₂₅H₁₆N₄O₂

SMILES:

o1c2c(nc1-c1ncccc1)cc(cc2)Cc1cc2nc(oc2cc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.547 kcal/mol

Physical Properties
Molecular Weight: 404.429 g/mol	logS: -7.55392	SlogP: 5.68377	Reactive groups: 0

Topological Properties
Globularity: 0.0506692	Sterimol/B1: 2.2384	Sterimol/B2: 3.30408	Sterimol/B3: 5.04957
Sterimol/B4: 7.92656	Sterimol/L: 19.8332

Surface and Volume Properties
Accessible surface: 699.023	Positive charged surface: 428.862	Negative charged surface: 270.161	Volume: 379
Hydrophobic surface: 573.171	Hydrophilic surface: 125.852

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.