MMsINC Database Search


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MMsINC code: MMs02200435

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=N\N=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C20H14N4O2/c25-17-5-1-3-13-7-9-15(23-19(13)17)11-21-22-12-16-10-8-14-4-2-6-18(26)20(14)24-16/h1-12,25-26H/b21-11+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.212 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.25192	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.00116438	Sterimol/B1: 2.13625	Sterimol/B2: 2.28091	Sterimol/B3: 4.17477
Sterimol/B4: 5.10652	Sterimol/L: 20.1534

Surface and Volume Properties
Accessible surface: 625.65	Positive charged surface: 374.117	Negative charged surface: 240.461	Volume: 321.5
Hydrophobic surface: 430.395	Hydrophilic surface: 195.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.