MMsINC Database Search


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MMsINC code: MMs02312220

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1ccccc1/C(=N/N)/c1ccccc1

InChI:

InChI=1/C12H11N3/c13-15-12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-9H,13H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5846 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -2.53316	SlogP: 1.7927	Reactive groups: 0

Topological Properties
Globularity: 0.0670375	Sterimol/B1: 2.89121	Sterimol/B2: 3.30289	Sterimol/B3: 3.45097
Sterimol/B4: 6.03442	Sterimol/L: 12.1051

Surface and Volume Properties
Accessible surface: 411.312	Positive charged surface: 248.515	Negative charged surface: 162.797	Volume: 199.375
Hydrophobic surface: 328.951	Hydrophilic surface: 82.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.