MMsINC Database Search


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MMsINC code: MMs00546161

Type: Neutral
Formula: C₁₇H₁₃N₇

SMILES:

n1nnn(-c2c3c(ccc2)cccc3)c1N\N=C\c1ccncc1

InChI:

InChI=1/C17H13N7/c1-2-6-15-14(4-1)5-3-7-16(15)24-17(21-22-23-24)20-19-12-13-8-10-18-11-9-13/h1-12H,(H,20,21,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.631 kcal/mol

Physical Properties
Molecular Weight: 315.34 g/mol	logS: -3.89684	SlogP: 2.6565	Reactive groups: 0

Topological Properties
Globularity: 0.0448626	Sterimol/B1: 2.097	Sterimol/B2: 4.69784	Sterimol/B3: 4.71144
Sterimol/B4: 4.98308	Sterimol/L: 17.2325

Surface and Volume Properties
Accessible surface: 555.52	Positive charged surface: 303.531	Negative charged surface: 208.268	Volume: 293.75
Hydrophobic surface: 458.343	Hydrophilic surface: 97.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.