MMsINC Database Search


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MMsINC code: MMs03418491

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1)Cc1nc(OC)nc(N)c1

InChI:

InChI=1/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4435 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.97823	SlogP: 1.66677	Reactive groups: 0

Topological Properties
Globularity: 0.132412	Sterimol/B1: 2.34218	Sterimol/B2: 4.76039	Sterimol/B3: 4.84613
Sterimol/B4: 5.45628	Sterimol/L: 13.9306

Surface and Volume Properties
Accessible surface: 492.045	Positive charged surface: 378.435	Negative charged surface: 113.609	Volume: 238.5
Hydrophobic surface: 371.51	Hydrophilic surface: 120.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.