MMsINC Database Search


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MMsINC code: MMs02609886

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1nc(c(c1)-c1ncncc1)-c1ccccc1

InChI:

InChI=1/C13H10N4/c1-2-4-10(5-3-1)13-11(8-16-17-13)12-6-7-14-9-15-12/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9719 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -3.51414	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.0595136	Sterimol/B1: 2.8258	Sterimol/B2: 2.86751	Sterimol/B3: 3.88396
Sterimol/B4: 6.40135	Sterimol/L: 11.8741

Surface and Volume Properties
Accessible surface: 424.78	Positive charged surface: 261.317	Negative charged surface: 163.463	Volume: 213.125
Hydrophobic surface: 287.21	Hydrophilic surface: 137.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.