MMsINC Database Search


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MMsINC code: MMs03451970

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ncccc1)NCCc1ccccc1

InChI:

InChI=1/C14H15N3O/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8121 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.31068	SlogP: 2.44577	Reactive groups: 0

Topological Properties
Globularity: 0.0444824	Sterimol/B1: 3.41612	Sterimol/B2: 3.60963	Sterimol/B3: 3.64387
Sterimol/B4: 4.42524	Sterimol/L: 16.9098

Surface and Volume Properties
Accessible surface: 502.031	Positive charged surface: 323.822	Negative charged surface: 178.209	Volume: 241.75
Hydrophobic surface: 417.552	Hydrophilic surface: 84.479

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.