MMsINC Database Search


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MMsINC code: MMs01906226

Type: Neutral
Formula: C₁₂H₁₁N₇

SMILES:

n1ccccc1/C(=N\NC1=Nn2c(nnc2)C=C1)/C

InChI:

InChI=1/C12H11N7/c1-9(10-4-2-3-7-13-10)15-16-11-5-6-12-17-14-8-19(12)18-11/h2-8H,1H3,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1262 kcal/mol

Physical Properties
Molecular Weight: 253.269 g/mol	logS: -1.92477	SlogP: 0.8753	Reactive groups: 0

Topological Properties
Globularity: 0.00406834	Sterimol/B1: 1.969	Sterimol/B2: 2.09823	Sterimol/B3: 2.51205
Sterimol/B4: 7.34611	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 484.099	Positive charged surface: 297.418	Negative charged surface: 186.681	Volume: 233.875
Hydrophobic surface: 374.014	Hydrophilic surface: 110.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.