MMsINC Database Search


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MMsINC code: MMs01381417

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(nc2c(cccc2)c1NCC)-c1cccnc1

InChI:

InChI=1/C15H14N4/c1-2-17-15-12-7-3-4-8-13(12)18-14(19-15)11-6-5-9-16-10-11/h3-10H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5018 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.99687	SlogP: 3.1236	Reactive groups: 0

Topological Properties
Globularity: 0.010456	Sterimol/B1: 2.37482	Sterimol/B2: 2.37566	Sterimol/B3: 2.53817
Sterimol/B4: 9.87335	Sterimol/L: 13.1972

Surface and Volume Properties
Accessible surface: 487.037	Positive charged surface: 321.146	Negative charged surface: 154.499	Volume: 251.875
Hydrophobic surface: 402.121	Hydrophilic surface: 84.916

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.