MMsINC Database Search


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MMsINC code: MMs03451602

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

Oc1c2ncccc2c(cc1)\C=N\N=C\c1c2c(nccc2)c(O)cc1

InChI:

InChI=1/C20H14N4O2/c25-17-7-5-13(15-3-1-9-21-19(15)17)11-23-24-12-14-6-8-18(26)20-16(14)4-2-10-22-20/h1-12,25-26H/b23-11+,24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.464 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -3.94608	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.00209837	Sterimol/B1: 2.18063	Sterimol/B2: 2.20468	Sterimol/B3: 2.43642
Sterimol/B4: 7.72549	Sterimol/L: 17.5195

Surface and Volume Properties
Accessible surface: 592.555	Positive charged surface: 381.285	Negative charged surface: 200.2	Volume: 318.5
Hydrophobic surface: 410.826	Hydrophilic surface: 181.729

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.