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MMsINC code: MMs01255375

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13N3O/c22-17(14-9-5-7-12-6-1-2-8-13(12)14)21-18-19-15-10-3-4-11-16(15)20-18/h1-11H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6426 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -6.25419	SlogP: 3.9684	Reactive groups: 0

Topological Properties
Globularity: 0.000387341	Sterimol/B1: 2.13552	Sterimol/B2: 2.25807	Sterimol/B3: 3.01165
Sterimol/B4: 7.06918	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 520.724	Positive charged surface: 271.599	Negative charged surface: 238.054	Volume: 274.5
Hydrophobic surface: 436.628	Hydrophilic surface: 84.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.