MMsINC Database Search


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MMsINC code: MMs02347122

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

OC(=O)c1ccc(N(Cc2nc3c(nc(N)cc3N)nc2)C)cc1

InChI:

InChI=1/C16H16N6O2/c1-22(11-4-2-9(3-5-11)16(23)24)8-10-7-19-15-14(20-10)12(17)6-13(18)21-15/h2-7H,8H2,1H3,(H,23,24)(H4,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.286 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -2.70621	SlogP: 1.7902	Reactive groups: 0

Topological Properties
Globularity: 0.0811374	Sterimol/B1: 2.3569	Sterimol/B2: 3.2681	Sterimol/B3: 4.20371
Sterimol/B4: 7.66379	Sterimol/L: 16.0023

Surface and Volume Properties
Accessible surface: 549.549	Positive charged surface: 381.363	Negative charged surface: 168.187	Volume: 296.25
Hydrophobic surface: 263.042	Hydrophilic surface: 286.507

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02347123
NCID-ZINC01722713