MMsINC Database Search


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MMsINC code: MMs03739511

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H17N3O/c1-4-13-10(2)19-16(18)14(9-17)15(13)11-6-5-7-12(8-11)20-3/h5-8H,4H2,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2528 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.97565	SlogP: 3.08187	Reactive groups: 0

Topological Properties
Globularity: 0.127721	Sterimol/B1: 2.34216	Sterimol/B2: 2.5434	Sterimol/B3: 5.39102
Sterimol/B4: 8.32747	Sterimol/L: 13.7744

Surface and Volume Properties
Accessible surface: 501.712	Positive charged surface: 335.837	Negative charged surface: 165.35	Volume: 272.125
Hydrophobic surface: 330.849	Hydrophilic surface: 170.863

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.