MMsINC Database Search


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MMsINC code: MMs02614375

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c(cc(nc1C)NCC=C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0811 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -1.98982	SlogP: 2.44492	Reactive groups: 0

Topological Properties
Globularity: 0.0223847	Sterimol/B1: 2.05752	Sterimol/B2: 2.66763	Sterimol/B3: 2.75895
Sterimol/B4: 9.36386	Sterimol/L: 14.6799

Surface and Volume Properties
Accessible surface: 480.195	Positive charged surface: 314.575	Negative charged surface: 165.62	Volume: 231.75
Hydrophobic surface: 343.563	Hydrophilic surface: 136.632

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.