MMsINC Database Search


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MMsINC code: MMs02221776

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1ccccc1C(=NN)c1ncccc1

InChI:

InChI=1/C11H10N4/c12-15-11(9-5-1-3-7-13-9)10-6-2-4-8-14-10/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0868 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.42794	SlogP: 1.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0647178	Sterimol/B1: 3.02665	Sterimol/B2: 3.21745	Sterimol/B3: 4.63508
Sterimol/B4: 4.71365	Sterimol/L: 12.0402

Surface and Volume Properties
Accessible surface: 409.283	Positive charged surface: 271.539	Negative charged surface: 137.743	Volume: 196
Hydrophobic surface: 314.792	Hydrophilic surface: 94.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.