MMsINC Database Search


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MMsINC code: MMs00325586

Type: Neutral
Formula: C₁₇H₁₆N₈

SMILES:

n1nnn(c1Cc1nnnn1-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N8/c1-12-3-7-14(8-4-12)24-16(18-20-22-24)11-17-19-21-23-25(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.714 kcal/mol

Physical Properties
Molecular Weight: 332.371 g/mol	logS: -3.13619	SlogP: 1.84561	Reactive groups: 0

Topological Properties
Globularity: 0.0876467	Sterimol/B1: 3.35241	Sterimol/B2: 3.56461	Sterimol/B3: 4.27369
Sterimol/B4: 5.95483	Sterimol/L: 17.4257

Surface and Volume Properties
Accessible surface: 568.902	Positive charged surface: 268.56	Negative charged surface: 231.993	Volume: 309
Hydrophobic surface: 492.929	Hydrophilic surface: 75.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.