MMsINC Database Search


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MMsINC code: MMs02096938

Type: Neutral
Formula: C₁₄H₉Cl₂N₃

SMILES:

Clc1ccccc1Nc1ncnc2c1ccc(Cl)c2

InChI:

InChI=1/C14H9Cl2N3/c15-9-5-6-10-13(7-9)17-8-18-14(10)19-12-4-2-1-3-11(12)16/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5756 kcal/mol

Physical Properties
Molecular Weight: 290.153 g/mol	logS: -5.53458	SlogP: 4.6802	Reactive groups: 0

Topological Properties
Globularity: 0.0146357	Sterimol/B1: 2.097	Sterimol/B2: 3.37722	Sterimol/B3: 3.84433
Sterimol/B4: 6.13713	Sterimol/L: 15.3943

Surface and Volume Properties
Accessible surface: 473.673	Positive charged surface: 205.624	Negative charged surface: 263.016	Volume: 247
Hydrophobic surface: 408.86	Hydrophilic surface: 64.813

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.