MMsINC Database Search


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MMsINC code: MMs02311445

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1c(N)c2ncn(c2nc1N)Cc1ccccc1

InChI:

InChI=1/C12H12N6/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4834 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -3.48861	SlogP: 1.3054	Reactive groups: 0

Topological Properties
Globularity: 0.12649	Sterimol/B1: 2.19647	Sterimol/B2: 3.96466	Sterimol/B3: 5.01229
Sterimol/B4: 5.5472	Sterimol/L: 12.4937

Surface and Volume Properties
Accessible surface: 452.63	Positive charged surface: 313.787	Negative charged surface: 138.843	Volume: 223.75
Hydrophobic surface: 246.703	Hydrophilic surface: 205.927

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.