MMsINC Database Search


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MMsINC code: MMs01191042

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)c1n(c2c(c1)cc(N)cc2)CC

InChI:

InChI=1/C17H17N3O/c1-2-20-15-9-8-13(18)10-12(15)11-16(20)17(21)19-14-6-4-3-5-7-14/h3-11H,2,18H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1461 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.73979	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0270919	Sterimol/B1: 2.04319	Sterimol/B2: 2.55032	Sterimol/B3: 3.85516
Sterimol/B4: 7.38094	Sterimol/L: 16.6854

Surface and Volume Properties
Accessible surface: 530.577	Positive charged surface: 318.142	Negative charged surface: 206.764	Volume: 280.5
Hydrophobic surface: 415.312	Hydrophilic surface: 115.265

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