MMsINC Database Search


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MMsINC code: MMs03218492

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1ccccc1N=Nc1ccc(N)cc1

InChI:

InChI=1/C11H10N4/c12-9-4-6-10(7-5-9)14-15-11-3-1-2-8-13-11/h1-8H,12H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3112 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.05168	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 3.54501e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10376	Sterimol/B3: 2.7519
Sterimol/B4: 4.92593	Sterimol/L: 14.7795

Surface and Volume Properties
Accessible surface: 422.732	Positive charged surface: 256.761	Negative charged surface: 165.971	Volume: 195
Hydrophobic surface: 342.616	Hydrophilic surface: 80.116

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.