MMsINC Database Search


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MMsINC code: MMs00289727

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(ncnc2NC2CCCCC2)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c1-2-6-11(7-3-1)19-16-15-14(17-10-18-16)12-8-4-5-9-13(12)20-15/h4-5,8-11H,1-3,6-7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3306 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -5.12741	SlogP: 4.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0424593	Sterimol/B1: 3.27752	Sterimol/B2: 3.37423	Sterimol/B3: 4.32493
Sterimol/B4: 5.22535	Sterimol/L: 16.2147

Surface and Volume Properties
Accessible surface: 511.446	Positive charged surface: 364.935	Negative charged surface: 140.668	Volume: 262.5
Hydrophobic surface: 423.567	Hydrophilic surface: 87.879

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.