MMsINC Database Search


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MMsINC code: MMs02128030

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₄O

SMILES:

Clc1cncc(Cl)c1NNC(=O)Nc1ccccc1

InChI:

InChI=1/C12H10Cl2N4O/c13-9-6-15-7-10(14)11(9)17-18-12(19)16-8-4-2-1-3-5-8/h1-7H,(H,15,17)(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2658 kcal/mol

Physical Properties
Molecular Weight: 297.145 g/mol	logS: -3.15978	SlogP: 3.537	Reactive groups: 0

Topological Properties
Globularity: 0.0121425	Sterimol/B1: 2.23745	Sterimol/B2: 3.17834	Sterimol/B3: 4.63819
Sterimol/B4: 4.8372	Sterimol/L: 15.4207

Surface and Volume Properties
Accessible surface: 493.896	Positive charged surface: 245.559	Negative charged surface: 248.336	Volume: 246.875
Hydrophobic surface: 414.117	Hydrophilic surface: 79.779

Pharmacophoric Properties
Hydrogen bond donors: 3	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.