MMsINC Database Search


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MMsINC code: MMs02797958

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C16H17N3O/c20-16(19-10-4-5-11-19)13-8-9-15(17-12-13)18-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7596 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.65084	SlogP: 3.0612	Reactive groups: 0

Topological Properties
Globularity: 0.0360718	Sterimol/B1: 2.89359	Sterimol/B2: 3.17428	Sterimol/B3: 3.5887
Sterimol/B4: 5.12505	Sterimol/L: 16.5557

Surface and Volume Properties
Accessible surface: 513.737	Positive charged surface: 349.978	Negative charged surface: 163.759	Volume: 266
Hydrophobic surface: 445.539	Hydrophilic surface: 68.198

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.