MMsINC Database Search


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MMsINC code: MMs02709760

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1ncccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C15H13N3O/c19-15(17-14-7-3-4-9-16-14)11-18-10-8-12-5-1-2-6-13(12)18/h1-10H,11H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8066 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.61834	SlogP: 2.9414	Reactive groups: 0

Topological Properties
Globularity: 0.108249	Sterimol/B1: 2.47162	Sterimol/B2: 3.21973	Sterimol/B3: 4.04986
Sterimol/B4: 6.33985	Sterimol/L: 14.6043

Surface and Volume Properties
Accessible surface: 493.218	Positive charged surface: 297.987	Negative charged surface: 189.387	Volume: 245.75
Hydrophobic surface: 425.994	Hydrophilic surface: 67.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.