MMsINC Database Search


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MMsINC code: MMs02236187

Type: Neutral
Formula: C₈H₁₁N₃

SMILES:

N(N=NC)Cc1ccccc1

InChI:

InChI=1/C8H11N3/c1-9-11-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2537 kcal/mol

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -1.09515	SlogP: 2.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0584999	Sterimol/B1: 2.42163	Sterimol/B2: 3.57155	Sterimol/B3: 3.61838
Sterimol/B4: 3.61882	Sterimol/L: 13.0909

Surface and Volume Properties
Accessible surface: 381.037	Positive charged surface: 255.685	Negative charged surface: 125.352	Volume: 160.375
Hydrophobic surface: 333.816	Hydrophilic surface: 47.221

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.