MMsINC Database Search


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MMsINC code: MMs02964210

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O1CC(=Nc2ncccc12)NCC(OC)OC

InChI:

InChI=1/C11H15N3O3/c1-15-10(16-2)6-13-9-7-17-8-4-3-5-12-11(8)14-9/h3-5,10H,6-7H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.255 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.10009	SlogP: 0.7125	Reactive groups: 0

Topological Properties
Globularity: 0.0628895	Sterimol/B1: 2.53494	Sterimol/B2: 3.73434	Sterimol/B3: 4.43671
Sterimol/B4: 5.34808	Sterimol/L: 14.7606

Surface and Volume Properties
Accessible surface: 473.435	Positive charged surface: 387.465	Negative charged surface: 85.9704	Volume: 224.25
Hydrophobic surface: 388.824	Hydrophilic surface: 84.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.