MMsINC Database Search


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MMsINC code: MMs01205458

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1cccc1-c1nc(NCC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C16H17N3O/c1-11(2)10-17-15-12-6-3-4-7-13(12)18-16(19-15)14-8-5-9-20-14/h3-9,11H,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8753 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -5.226	SlogP: 3.9577	Reactive groups: 0

Topological Properties
Globularity: 0.0335658	Sterimol/B1: 2.34536	Sterimol/B2: 3.82556	Sterimol/B3: 6.5177
Sterimol/B4: 6.57943	Sterimol/L: 13.7395

Surface and Volume Properties
Accessible surface: 526.653	Positive charged surface: 317.166	Negative charged surface: 204.072	Volume: 269.25
Hydrophobic surface: 433.213	Hydrophilic surface: 93.44

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.