MMsINC Database Search


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MMsINC code: MMs02815932

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

n1cnc2n(cnc2c1N)-c1ccccc1

InChI:

InChI=1/C11H9N5/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1699 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -3.22195	SlogP: 1.3977	Reactive groups: 0

Topological Properties
Globularity: 0.0462189	Sterimol/B1: 2.72045	Sterimol/B2: 2.87767	Sterimol/B3: 4.20298
Sterimol/B4: 4.52539	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 409.112	Positive charged surface: 272.269	Negative charged surface: 136.843	Volume: 195.75
Hydrophobic surface: 255.597	Hydrophilic surface: 153.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.