MMsINC Database Search


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MMsINC code: MMs00782267

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

O1c2cc(ccc2OC1)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C16H13N5O2/c17-15-19-14(9-5-6-12-13(7-9)23-8-22-12)21-11-4-2-1-3-10(11)18-16(21)20-15/h1-7,14H,8H2,(H3,17,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0804 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -4.29697	SlogP: 2.1476	Reactive groups: 0

Topological Properties
Globularity: 0.134755	Sterimol/B1: 2.4988	Sterimol/B2: 3.1678	Sterimol/B3: 3.99867
Sterimol/B4: 9.94154	Sterimol/L: 12.8404

Surface and Volume Properties
Accessible surface: 511.69	Positive charged surface: 324.382	Negative charged surface: 187.308	Volume: 273.375
Hydrophobic surface: 304.388	Hydrophilic surface: 207.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.