MMsINC Database Search


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MMsINC code: MMs02614417

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c(cc(nc1C)NCC=C)-c1cccnc1

InChI:

InChI=1/C13H14N4/c1-3-6-15-13-8-12(16-10(2)17-13)11-5-4-7-14-9-11/h3-5,7-9H,1,6H2,2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.538 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -2.02102	SlogP: 2.44492	Reactive groups: 0

Topological Properties
Globularity: 0.0228547	Sterimol/B1: 2.08892	Sterimol/B2: 2.6637	Sterimol/B3: 2.76329
Sterimol/B4: 8.88984	Sterimol/L: 14.7048

Surface and Volume Properties
Accessible surface: 477.105	Positive charged surface: 317.752	Negative charged surface: 153.76	Volume: 232.25
Hydrophobic surface: 337.691	Hydrophilic surface: 139.414

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.