MMsINC Database Search


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MMsINC code: MMs00565665

Type: Tautomer
Formula: C₁₆H₁₄N₈

SMILES:

[nH]1nnnc1-c1ccc(cc1)Cn1nc(nn1)-c1ccccc1C

InChI:

InChI=1/C16H14N8/c1-11-4-2-3-5-14(11)16-19-23-24(20-16)10-12-6-8-13(9-7-12)15-17-21-22-18-15/h2-9H,10H2,1H3,(H,17,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6476 kcal/mol

Physical Properties
Molecular Weight: 318.344 g/mol	logS: -4.79319	SlogP: 2.14332	Reactive groups: 0

Topological Properties
Globularity: 0.108297	Sterimol/B1: 2.38998	Sterimol/B2: 2.76409	Sterimol/B3: 5.99084
Sterimol/B4: 6.04031	Sterimol/L: 16.8198

Surface and Volume Properties
Accessible surface: 557.213	Positive charged surface: 279.38	Negative charged surface: 244.343	Volume: 291.25
Hydrophobic surface: 421.103	Hydrophilic surface: 136.11

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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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Parent related molecule:

MMs00565664
CHEMBLOCK-ZINC04625831