MMsINC Database Search


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MMsINC code: MMs03698443

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1cc2c([nH]nc2)cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1641 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.69906	SlogP: 2.74407	Reactive groups: 0

Topological Properties
Globularity: 0.0652274	Sterimol/B1: 3.28316	Sterimol/B2: 3.61612	Sterimol/B3: 4.11903
Sterimol/B4: 5.43721	Sterimol/L: 14.8621

Surface and Volume Properties
Accessible surface: 486.197	Positive charged surface: 301.059	Negative charged surface: 179.689	Volume: 246
Hydrophobic surface: 387.663	Hydrophilic surface: 98.534

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.