MMsINC Database Search


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MMsINC code: MMs02103912

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1nc2-c3c(CCc2cn1)cccc3)c1ccccc1

InChI:

InChI=1/C19H15N3O/c23-18(14-7-2-1-3-8-14)22-19-20-12-15-11-10-13-6-4-5-9-16(13)17(15)21-19/h1-9,12H,10-11H2,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8294 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.787	SlogP: 3.49444	Reactive groups: 0

Topological Properties
Globularity: 0.00836203	Sterimol/B1: 2.9473	Sterimol/B2: 2.96071	Sterimol/B3: 4.4383
Sterimol/B4: 5.88742	Sterimol/L: 17.0185

Surface and Volume Properties
Accessible surface: 543.461	Positive charged surface: 327.842	Negative charged surface: 210.809	Volume: 289.125
Hydrophobic surface: 471.216	Hydrophilic surface: 72.245

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.