MMsINC Database Search


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MMsINC code: MMs03323452

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

[nH]1c2c(nc1\N=C\N(C)C)cccc2

InChI:

InChI=1/C10H12N4/c1-14(2)7-11-10-12-8-5-3-4-6-9(8)13-10/h3-7H,1-2H3,(H,12,13)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5203 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -2.49347	SlogP: 1.7843	Reactive groups: 0

Topological Properties
Globularity: 0.00972412	Sterimol/B1: 2.49185	Sterimol/B2: 2.51264	Sterimol/B3: 2.51309
Sterimol/B4: 5.33104	Sterimol/L: 13.9025

Surface and Volume Properties
Accessible surface: 420.738	Positive charged surface: 319.784	Negative charged surface: 100.954	Volume: 194
Hydrophobic surface: 340.627	Hydrophilic surface: 80.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.