MMsINC Database Search


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MMsINC code: MMs02906200

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(NNC(=C)c1cc(N)ccc1)CCc1ccccc1

InChI:

InChI=1/C17H19N3O/c1-13(15-8-5-9-16(18)12-15)19-20-17(21)11-10-14-6-3-2-4-7-14/h2-9,12,19H,1,10-11,18H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9207 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.22225	SlogP: 2.49307	Reactive groups: 1

Topological Properties
Globularity: 0.0275096	Sterimol/B1: 2.13531	Sterimol/B2: 3.61448	Sterimol/B3: 3.62139
Sterimol/B4: 6.37897	Sterimol/L: 19.3817

Surface and Volume Properties
Accessible surface: 563.476	Positive charged surface: 325.695	Negative charged surface: 237.78	Volume: 287.75
Hydrophobic surface: 413.219	Hydrophilic surface: 150.257

Pharmacophoric Properties
Hydrogen bond donors: 3	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.