MMsINC Database Search


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MMsINC code: MMs02629192

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1ccccc1C1n2ncnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C17H13N5O2/c23-22(24)15-9-5-4-8-13(15)16-10-14(12-6-2-1-3-7-12)20-17-18-11-19-21(16)17/h1-11,16H,(H,18,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.174 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -5.32183	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.165317	Sterimol/B1: 3.12453	Sterimol/B2: 4.29113	Sterimol/B3: 4.7787
Sterimol/B4: 7.48273	Sterimol/L: 13.9577

Surface and Volume Properties
Accessible surface: 532.583	Positive charged surface: 274.32	Negative charged surface: 258.263	Volume: 287.875
Hydrophobic surface: 360.797	Hydrophilic surface: 171.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.