MMsINC Database Search


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MMsINC code: MMs00498438

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C19H17N3O2/c1-24-16-11-9-15(10-12-16)21-18-17(8-5-13-20-18)19(23)22-14-6-3-2-4-7-14/h2-13H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.892 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.07869	SlogP: 4.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0171758	Sterimol/B1: 2.68088	Sterimol/B2: 3.00315	Sterimol/B3: 3.99623
Sterimol/B4: 7.14307	Sterimol/L: 18.3114

Surface and Volume Properties
Accessible surface: 583.365	Positive charged surface: 374.611	Negative charged surface: 208.754	Volume: 308.125
Hydrophobic surface: 526.9	Hydrophilic surface: 56.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.