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MMsINC code: MMs03204964

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

OC(c1ccccc1)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C13H11N3O/c17-12(9-4-2-1-3-5-9)13-15-10-6-7-14-8-11(10)16-13/h1-8,12,17H,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6281 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.91718	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.125878	Sterimol/B1: 3.03729	Sterimol/B2: 3.64118	Sterimol/B3: 4.76761
Sterimol/B4: 5.05682	Sterimol/L: 13.3511

Surface and Volume Properties
Accessible surface: 435.676	Positive charged surface: 275.169	Negative charged surface: 160.508	Volume: 214.5
Hydrophobic surface: 345.567	Hydrophilic surface: 90.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03204965
PUBCHEM-ZINC05117379