MMsINC Database Search


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MMsINC code: MMs02460763

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(N)c1ccccc1N=NNc1ccccc1

InChI:

InChI=1/C13H12N4O/c14-13(18)11-8-4-5-9-12(11)16-17-15-10-6-2-1-3-7-10/h1-9H,(H2,14,18)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9928 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.22709	SlogP: 2.8963	Reactive groups: 0

Topological Properties
Globularity: 1.16074e-06	Sterimol/B1: 2.09744	Sterimol/B2: 2.10616	Sterimol/B3: 4.52056
Sterimol/B4: 4.98114	Sterimol/L: 14.6207

Surface and Volume Properties
Accessible surface: 467.179	Positive charged surface: 249.116	Negative charged surface: 218.063	Volume: 230.125
Hydrophobic surface: 351.154	Hydrophilic surface: 116.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.