MMsINC Database Search


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MMsINC code: MMs03233451

Type: Neutral
Formula: C₁₃H₉Cl₂N₃

SMILES:

Clc1cc2n(c(nc2cc1Cl)C)-c1ncccc1

InChI:

InChI=1/C13H9Cl2N3/c1-8-17-11-6-9(14)10(15)7-12(11)18(8)13-4-2-3-5-16-13/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.124 kcal/mol

Physical Properties
Molecular Weight: 278.142 g/mol	logS: -4.03644	SlogP: 4.03572	Reactive groups: 0

Topological Properties
Globularity: 0.0533268	Sterimol/B1: 2.35408	Sterimol/B2: 2.57997	Sterimol/B3: 3.32376
Sterimol/B4: 8.28331	Sterimol/L: 13.8181

Surface and Volume Properties
Accessible surface: 464.017	Positive charged surface: 212.672	Negative charged surface: 251.345	Volume: 240
Hydrophobic surface: 430.439	Hydrophilic surface: 33.578

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.