MMsINC Database Search


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MMsINC code: MMs00501424

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1nc(n(N)c1-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C12H10N6/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10/h1-8H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1996 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -2.81835	SlogP: 1.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0129384	Sterimol/B1: 2.14684	Sterimol/B2: 2.58284	Sterimol/B3: 2.74486
Sterimol/B4: 5.06477	Sterimol/L: 14.2418

Surface and Volume Properties
Accessible surface: 433.269	Positive charged surface: 303.258	Negative charged surface: 130.011	Volume: 219.875
Hydrophobic surface: 326.311	Hydrophilic surface: 106.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.