MMsINC Database Search


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MMsINC code: MMs01228513

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1ncccc1)C

InChI:

InChI=1/C15H14N4/c1-11-18-14-8-3-2-7-13(14)15(19-11)17-10-12-6-4-5-9-16-12/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.743 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.89711	SlogP: 3.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0573591	Sterimol/B1: 2.08407	Sterimol/B2: 3.56346	Sterimol/B3: 3.68695
Sterimol/B4: 8.86968	Sterimol/L: 14.552

Surface and Volume Properties
Accessible surface: 497.861	Positive charged surface: 317.601	Negative charged surface: 174.95	Volume: 249.125
Hydrophobic surface: 434.705	Hydrophilic surface: 63.156

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.