MMsINC Database Search


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MMsINC code: MMs02690977

Type: Neutral
Formula: C₁₁H₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)c2n(ncc2)C)cc(Cl)c1

InChI:

InChI=1/C11H9Cl2N3O/c1-16-10(2-3-14-16)11(17)15-9-5-7(12)4-8(13)6-9/h2-6H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6553 kcal/mol

Physical Properties
Molecular Weight: 270.119 g/mol	logS: -3.30642	SlogP: 3.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0236132	Sterimol/B1: 2.56785	Sterimol/B2: 3.09776	Sterimol/B3: 3.10693
Sterimol/B4: 5.99469	Sterimol/L: 13.3169

Surface and Volume Properties
Accessible surface: 462.734	Positive charged surface: 226.67	Negative charged surface: 236.065	Volume: 224.375
Hydrophobic surface: 405.463	Hydrophilic surface: 57.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.