MMsINC Database Search


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MMsINC code: MMs01963998

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccccc1)CC

InChI:

InChI=1/C14H17N3O/c1-2-13(18)15-9-8-12-10-16-14(17-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4633 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.24441	SlogP: 2.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0404561	Sterimol/B1: 2.2964	Sterimol/B2: 3.39535	Sterimol/B3: 4.3558
Sterimol/B4: 5.41634	Sterimol/L: 17.8414

Surface and Volume Properties
Accessible surface: 514.781	Positive charged surface: 357.714	Negative charged surface: 157.067	Volume: 248.75
Hydrophobic surface: 416.125	Hydrophilic surface: 98.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.