MMsINC Database Search


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MMsINC code: MMs00046062

Type: Neutral
Formula: C₁₂H₉Cl₂N₄+

SMILES:

Clc1n(c[nH+]c1Cl)-c1ccc(cc1)-c1n[nH]cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6806 kcal/mol

Physical Properties
Molecular Weight: 280.138 g/mol	logS: -4.6049	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0142043	Sterimol/B1: 2.42848	Sterimol/B2: 2.60612	Sterimol/B3: 3.03669
Sterimol/B4: 5.74943	Sterimol/L: 16.0747

Surface and Volume Properties
Accessible surface: 472.498	Positive charged surface: 225.888	Negative charged surface: 246.61	Volume: 239.625
Hydrophobic surface: 305.934	Hydrophilic surface: 166.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00046063
APOLLO-ZINC00161102