MMsINC Database Search


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MMsINC code: MMs00078962

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1cccnc1

InChI:

InChI=1/C14H10N4O2/c19-13(9-4-3-7-15-8-9)18-17-12-10-5-1-2-6-11(10)16-14(12)20/h1-8H,(H,18,19)(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0371 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -2.92974	SlogP: 1.1678	Reactive groups: 0

Topological Properties
Globularity: 2.05912e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10018	Sterimol/B3: 2.43821
Sterimol/B4: 5.78636	Sterimol/L: 16.4628

Surface and Volume Properties
Accessible surface: 484.531	Positive charged surface: 288.657	Negative charged surface: 195.874	Volume: 242.25
Hydrophobic surface: 331.949	Hydrophilic surface: 152.582

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.