MMsINC Database Search


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MMsINC code: MMs00996685

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

o1c(ccc1C)-c1c(CC)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C19H17N3O/c1-3-14-17(16-10-9-12(2)23-16)15(11-20)19(21)22-18(14)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.216 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.8879	SlogP: 4.33327	Reactive groups: 0

Topological Properties
Globularity: 0.0997029	Sterimol/B1: 2.15895	Sterimol/B2: 2.56682	Sterimol/B3: 4.6269
Sterimol/B4: 8.21673	Sterimol/L: 14.5183

Surface and Volume Properties
Accessible surface: 547.826	Positive charged surface: 324.529	Negative charged surface: 221.516	Volume: 302
Hydrophobic surface: 389.774	Hydrophilic surface: 158.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.