MMsINC Database Search


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MMsINC code: MMs03077098

Type: Neutral
Formula: C₁₃H₁₂N₆

SMILES:

n1c(N)c2nc(Nc3ccccc3)ccc2nc1N

InChI:

InChI=1/C13H12N6/c14-12-11-9(17-13(15)19-12)6-7-10(18-11)16-8-4-2-1-3-5-8/h1-7H,(H,16,18)(H4,14,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2176 kcal/mol

Physical Properties
Molecular Weight: 252.281 g/mol	logS: -3.13142	SlogP: 1.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0239812	Sterimol/B1: 2.74115	Sterimol/B2: 2.75222	Sterimol/B3: 3.22186
Sterimol/B4: 6.46716	Sterimol/L: 14.5043

Surface and Volume Properties
Accessible surface: 462.495	Positive charged surface: 301.468	Negative charged surface: 161.027	Volume: 234.625
Hydrophobic surface: 250.275	Hydrophilic surface: 212.22

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.