MMsINC Database Search


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MMsINC code: MMs02238309

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1c(Nc2ccc(cc2)C)c(C#N)c(nc1N)N

InChI:

InChI=1/C12H12N6/c1-7-2-4-8(5-3-7)16-11-9(6-13)10(14)17-12(15)18-11/h2-5H,1H3,(H5,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4124 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -3.39893	SlogP: 1.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0261211	Sterimol/B1: 2.66986	Sterimol/B2: 2.68818	Sterimol/B3: 4.52196
Sterimol/B4: 5.7938	Sterimol/L: 14.0951

Surface and Volume Properties
Accessible surface: 464.78	Positive charged surface: 295.466	Negative charged surface: 169.314	Volume: 227.75
Hydrophobic surface: 217.62	Hydrophilic surface: 247.16

Pharmacophoric Properties
Hydrogen bond donors: 3	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.