MMsINC Database Search


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MMsINC code: MMs03110011

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(C)c1ccccc1-c1cncnc1NCCOC

InChI:

InChI=1/C14H17N3O2/c1-18-8-7-16-14-12(9-15-10-17-14)11-5-3-4-6-13(11)19-2/h3-6,9-10H,7-8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8503 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.01486	SlogP: 2.2105	Reactive groups: 0

Topological Properties
Globularity: 0.341185	Sterimol/B1: 3.18517	Sterimol/B2: 3.7639	Sterimol/B3: 6.30745
Sterimol/B4: 8.03121	Sterimol/L: 11.6201

Surface and Volume Properties
Accessible surface: 504.602	Positive charged surface: 409.375	Negative charged surface: 93.6786	Volume: 257.875
Hydrophobic surface: 426.203	Hydrophilic surface: 78.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.