MMsINC Database Search


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MMsINC code: MMs00562502

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

n1n(nnc1-c1ccccc1)Cc1nnn(c1)Cc1ccccc1

InChI:

InChI=1/C17H15N7/c1-3-7-14(8-4-1)11-23-12-16(18-21-23)13-24-20-17(19-22-24)15-9-5-2-6-10-15/h1-10,12H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.03 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -3.45416	SlogP: 2.561	Reactive groups: 0

Topological Properties
Globularity: 0.0503597	Sterimol/B1: 2.93659	Sterimol/B2: 3.12836	Sterimol/B3: 4.38419
Sterimol/B4: 6.40684	Sterimol/L: 17.9983

Surface and Volume Properties
Accessible surface: 593.828	Positive charged surface: 315.907	Negative charged surface: 277.921	Volume: 303.125
Hydrophobic surface: 462.904	Hydrophilic surface: 130.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.