MMsINC Database Search


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MMsINC code: MMs00058859

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

n1cnc2nn(cc2c1N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1986 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -3.08497	SlogP: 1.3977	Reactive groups: 0

Topological Properties
Globularity: 2.08039e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09935	Sterimol/B3: 3.73726
Sterimol/B4: 4.16067	Sterimol/L: 13.2856

Surface and Volume Properties
Accessible surface: 406.074	Positive charged surface: 231.501	Negative charged surface: 168.944	Volume: 199
Hydrophobic surface: 224.564	Hydrophilic surface: 181.51

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.