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MMsINC code: MMs00479165

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O=C1NC(=NC(=C1)c1ccccc1)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13N5O/c23-15-10-14(11-6-2-1-3-7-11)20-17(21-15)22-16-18-12-8-4-5-9-13(12)19-16/h1-10H,(H3,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7697 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -5.41982	SlogP: 2.5017	Reactive groups: 0

Topological Properties
Globularity: 2.23192e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09936	Sterimol/B3: 2.52815
Sterimol/B4: 9.07326	Sterimol/L: 14.6821

Surface and Volume Properties
Accessible surface: 511.937	Positive charged surface: 263.087	Negative charged surface: 248.849	Volume: 277.5
Hydrophobic surface: 359.465	Hydrophilic surface: 152.472

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