MMsINC Database Search


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MMsINC code: MMs02492112

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cc2c(cc1\C=N/N)cccc2

InChI:

InChI=1/C10H9N3/c11-13-7-10-5-8-3-1-2-4-9(8)6-12-10/h1-7H,11H2/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7533 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.34434	SlogP: 1.5274	Reactive groups: 0

Topological Properties
Globularity: 0.00538162	Sterimol/B1: 2.13951	Sterimol/B2: 2.26383	Sterimol/B3: 3.26578
Sterimol/B4: 4.66066	Sterimol/L: 11.5666

Surface and Volume Properties
Accessible surface: 361.749	Positive charged surface: 229.07	Negative charged surface: 122.298	Volume: 169.75
Hydrophobic surface: 249.889	Hydrophilic surface: 111.86

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.