MMsINC Database Search


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MMsINC code: MMs02614458

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c(cc(nc1C)NCC=C)-c1ccncc1

InChI:

InChI=1/C13H14N4/c1-3-6-15-13-9-12(16-10(2)17-13)11-4-7-14-8-5-11/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)=24.9189 kcal/mol

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

Topological Properties
Globularity: 0.0240599	Sterimol/B1: 2.11315	Sterimol/B2: 2.67909	Sterimol/B3: 2.74877
Sterimol/B4: 9.57068	Sterimol/L: 14.7187

Surface and Volume Properties
Accessible surface: 472.454	Positive charged surface: 318.262	Negative charged surface: 148.6	Volume: 231.25
Hydrophobic surface: 335.278	Hydrophilic surface: 137.176

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.