MMsINC Database Search


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MMsINC code: MMs00043505

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1ccccc1-c1nnc(n1N)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3169 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -2.75595	SlogP: 1.1159	Reactive groups: 0

Topological Properties
Globularity: 0.00295342	Sterimol/B1: 2.12318	Sterimol/B2: 2.20851	Sterimol/B3: 2.97977
Sterimol/B4: 4.80531	Sterimol/L: 15.236

Surface and Volume Properties
Accessible surface: 451.804	Positive charged surface: 292.628	Negative charged surface: 159.176	Volume: 220.75
Hydrophobic surface: 347.713	Hydrophilic surface: 104.091

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.