MMsINC Database Search


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MMsINC code: MMs02209427

Type: Neutral
Formula: C₁₀H₈Cl₂N₄O

SMILES:

Clc1cnccc1CN1C=C(Cl)/C(/N=C1)=N/O

InChI:

InChI=1/C10H8Cl2N4O/c11-8-3-13-2-1-7(8)4-16-5-9(12)10(15-17)14-6-16/h1-3,5-6,17H,4H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8724 kcal/mol

Physical Properties
Molecular Weight: 271.107 g/mol	logS: -2.34699	SlogP: 2.8221	Reactive groups: 0

Topological Properties
Globularity: 0.207799	Sterimol/B1: 2.98418	Sterimol/B2: 3.46894	Sterimol/B3: 4.30296
Sterimol/B4: 5.27465	Sterimol/L: 12.0683

Surface and Volume Properties
Accessible surface: 423.351	Positive charged surface: 237.82	Negative charged surface: 185.531	Volume: 220.5
Hydrophobic surface: 280.221	Hydrophilic surface: 143.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.