MMsINC Database Search


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MMsINC code: MMs03636010

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(Nc1nc(ccc1)C)N(CC)CC

InChI:

InChI=1/C11H17N3O/c1-4-14(5-2)11(15)13-10-8-6-7-9(3)12-10/h6-8H,4-5H2,1-3H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4385 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -1.34313	SlogP: 2.26372	Reactive groups: 0

Topological Properties
Globularity: 0.0658701	Sterimol/B1: 2.20693	Sterimol/B2: 2.43753	Sterimol/B3: 3.97219
Sterimol/B4: 6.41527	Sterimol/L: 12.0633

Surface and Volume Properties
Accessible surface: 453.042	Positive charged surface: 310.535	Negative charged surface: 142.507	Volume: 219.5
Hydrophobic surface: 368.789	Hydrophilic surface: 84.253

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.