MMsINC Database Search


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MMsINC code: MMs00568675

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(ncnc2N2CCCCCC2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.942 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.74314	SlogP: 3.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0420831	Sterimol/B1: 3.13741	Sterimol/B2: 3.34822	Sterimol/B3: 3.96493
Sterimol/B4: 6.21424	Sterimol/L: 14.7443

Surface and Volume Properties
Accessible surface: 489.812	Positive charged surface: 352.485	Negative charged surface: 131.483	Volume: 261.125
Hydrophobic surface: 410.278	Hydrophilic surface: 79.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.