MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02815451

Type: Neutral
Formula: C₁₄H₁₀N₆

SMILES:

n1c(N)c2nc3c4c(ccc3nc2nc1N)cccc4

InChI:

InChI=1/C14H10N6/c15-12-11-13(20-14(16)19-12)17-9-6-5-7-3-1-2-4-8(7)10(9)18-11/h1-6H,(H4,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4788 kcal/mol

Physical Properties
Molecular Weight: 262.276 g/mol	logS: -4.87212	SlogP: 1.8906	Reactive groups: 0

Topological Properties
Globularity: 1.0206e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10078	Sterimol/B3: 3.77893
Sterimol/B4: 5.96142	Sterimol/L: 14.788

Surface and Volume Properties
Accessible surface: 459.256	Positive charged surface: 277.194	Negative charged surface: 170.991	Volume: 237.625
Hydrophobic surface: 229.005	Hydrophilic surface: 230.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.