MMsINC Database Search


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MMsINC code: MMs02862944

Type: Neutral
Formula: C₁₀H₇N₃

SMILES:

n1-2c(ncc1)C=Nc1c-2cccc1

InChI:

InChI=1/C10H7N3/c1-2-4-9-8(3-1)12-7-10-11-5-6-13(9)10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.057 kcal/mol

Physical Properties
Molecular Weight: 169.187 g/mol	logS: -1.81803	SlogP: 1.9363	Reactive groups: 0

Topological Properties
Globularity: 1.22583e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.7455
Sterimol/B4: 4.65047	Sterimol/L: 11.2809

Surface and Volume Properties
Accessible surface: 346.269	Positive charged surface: 209.509	Negative charged surface: 136.76	Volume: 164.25
Hydrophobic surface: 266.094	Hydrophilic surface: 80.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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.