MMsINC Database Search


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MMsINC code: MMs02099160

Type: Neutral
Formula: C₁₂H₈Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1nc2n[nH]c(N)c2cc1

InChI:

InChI=1/C12H8Cl2N4/c13-8-3-1-6(5-9(8)14)10-4-2-7-11(15)17-18-12(7)16-10/h1-5H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9622 kcal/mol

Physical Properties
Molecular Weight: 279.13 g/mol	logS: -5.54242	SlogP: 3.5139	Reactive groups: 0

Topological Properties
Globularity: 1.25407e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0997	Sterimol/B3: 2.71563
Sterimol/B4: 5.8545	Sterimol/L: 15.3902

Surface and Volume Properties
Accessible surface: 455.734	Positive charged surface: 183.417	Negative charged surface: 260.648	Volume: 234.875
Hydrophobic surface: 307.06	Hydrophilic surface: 148.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.