MMsINC Database Search


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MMsINC code: MMs03470641

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1c(N)c2c3c(ccc2nc1N)cccc3

InChI:

InChI=1/C12H10N4/c13-11-10-8-4-2-1-3-7(8)5-6-9(10)15-12(14)16-11/h1-6H,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4833 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -4.36706	SlogP: 1.9474	Reactive groups: 0

Topological Properties
Globularity: 0.00518906	Sterimol/B1: 2.09844	Sterimol/B2: 2.11836	Sterimol/B3: 4.31842
Sterimol/B4: 4.92285	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 394.971	Positive charged surface: 239.676	Negative charged surface: 139.716	Volume: 197.5
Hydrophobic surface: 218.792	Hydrophilic surface: 176.179

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