MMsINC Database Search


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MMsINC code: MMs02674253

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)CC)Nc1ncccc1

InChI:

InChI=1/C14H15N3O/c1-2-11-6-5-7-12(10-11)16-14(18)17-13-8-3-4-9-15-13/h3-10H,2H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8489 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.29431	SlogP: 3.28797	Reactive groups: 0

Topological Properties
Globularity: 0.0292326	Sterimol/B1: 2.36682	Sterimol/B2: 2.47313	Sterimol/B3: 3.47284
Sterimol/B4: 7.33686	Sterimol/L: 14.6439

Surface and Volume Properties
Accessible surface: 484.02	Positive charged surface: 321.323	Negative charged surface: 162.697	Volume: 241
Hydrophobic surface: 388.644	Hydrophilic surface: 95.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.