MMsINC Database Search


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MMsINC code: MMs03266910

Type: Neutral
Formula: C₉H₇Cl₂N₃

SMILES:

Clc1nc(Cl)nc2c1CC(CC2)C#N

InChI:

InChI=1/C9H7Cl2N3/c10-8-6-3-5(4-12)1-2-7(6)13-9(11)14-8/h5H,1-3H2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7381 kcal/mol

Physical Properties
Molecular Weight: 228.082 g/mol	logS: -3.37676	SlogP: 2.41182	Reactive groups: 1

Topological Properties
Globularity: 0.078971	Sterimol/B1: 2.31959	Sterimol/B2: 2.87485	Sterimol/B3: 3.01268
Sterimol/B4: 7.00994	Sterimol/L: 12.9528

Surface and Volume Properties
Accessible surface: 392.574	Positive charged surface: 160.851	Negative charged surface: 231.723	Volume: 187.625
Hydrophobic surface: 274.65	Hydrophilic surface: 117.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.