MMsINC Database Search


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MMsINC code: MMs01558954

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

Oc1ccc(cc1)\C(=N\Nc1[nH]c2c(n1)cccc2)\c1ccccc1

InChI:

InChI=1/C20H16N4O/c25-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23-24-20-21-17-8-4-5-9-18(17)22-20/h1-13,25H,(H2,21,22,24)/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.13 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.7331	SlogP: 4.133	Reactive groups: 0

Topological Properties
Globularity: 0.0230252	Sterimol/B1: 2.71083	Sterimol/B2: 2.78692	Sterimol/B3: 3.09622
Sterimol/B4: 10.312	Sterimol/L: 16.2609

Surface and Volume Properties
Accessible surface: 595.104	Positive charged surface: 342.206	Negative charged surface: 252.898	Volume: 318.5
Hydrophobic surface: 469.189	Hydrophilic surface: 125.915

Pharmacophoric Properties
Hydrogen bond donors: 4	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.