MMsINC Database Search


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MMsINC code: MMs02792312

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NN)c1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C13H13N3O/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(17)16-15/h1-8H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6422 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.76419	SlogP: 1.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0540034	Sterimol/B1: 2.3501	Sterimol/B2: 2.43748	Sterimol/B3: 3.63635
Sterimol/B4: 6.47792	Sterimol/L: 14.498

Surface and Volume Properties
Accessible surface: 443.961	Positive charged surface: 257.896	Negative charged surface: 182.165	Volume: 220.75
Hydrophobic surface: 271.686	Hydrophilic surface: 172.275

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