MMsINC Database Search


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MMsINC code: MMs02248024

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C(NNC(=O)c1nc2c(cc1)cccc2)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.225 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.06632	SlogP: 2.8578	Reactive groups: 0

Topological Properties
Globularity: 5.2444e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09801	Sterimol/B3: 3.87079
Sterimol/B4: 5.25372	Sterimol/L: 20.2753

Surface and Volume Properties
Accessible surface: 603.303	Positive charged surface: 304.738	Negative charged surface: 287.493	Volume: 318.5
Hydrophobic surface: 460.849	Hydrophilic surface: 142.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.