MMsINC Database Search


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MMsINC code: MMs02698642

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc(NC(=O)c2cnc(nc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C19H17N3O2/c1-13-17(12-20-18(21-13)14-7-4-3-5-8-14)19(23)22-15-9-6-10-16(11-15)24-2/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.36 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.30716	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.00905592	Sterimol/B1: 2.16177	Sterimol/B2: 2.25811	Sterimol/B3: 2.93954
Sterimol/B4: 6.99791	Sterimol/L: 19.2408

Surface and Volume Properties
Accessible surface: 581.408	Positive charged surface: 379.323	Negative charged surface: 197.074	Volume: 312.5
Hydrophobic surface: 525.597	Hydrophilic surface: 55.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.