MMsINC Database Search


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MMsINC code: MMs00498524

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

[nH]1nc(cc1C)-c1ccccc1N

InChI:

InChI=1/C10H11N3/c1-7-6-10(13-12-7)8-4-2-3-5-9(8)11/h2-6H,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2561 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.25037	SlogP: 1.96732	Reactive groups: 0

Topological Properties
Globularity: 0.0397336	Sterimol/B1: 2.4653	Sterimol/B2: 3.29723	Sterimol/B3: 3.65433
Sterimol/B4: 4.7578	Sterimol/L: 12.4545

Surface and Volume Properties
Accessible surface: 381.709	Positive charged surface: 241.196	Negative charged surface: 140.513	Volume: 174.875
Hydrophobic surface: 271.564	Hydrophilic surface: 110.145

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.