MMsINC Database Search


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MMsINC code: MMs00732482

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1cnc(nc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O/c21-17(20-15-9-5-2-6-10-15)14-11-18-16(19-12-14)13-7-3-1-4-8-13/h1-12H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5572 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.94339	SlogP: 3.3959	Reactive groups: 0

Topological Properties
Globularity: 0.00689374	Sterimol/B1: 2.57956	Sterimol/B2: 2.60494	Sterimol/B3: 3.55072
Sterimol/B4: 4.3374	Sterimol/L: 18.4049

Surface and Volume Properties
Accessible surface: 522.699	Positive charged surface: 308.4	Negative charged surface: 208.763	Volume: 269.875
Hydrophobic surface: 465.661	Hydrophilic surface: 57.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.