MMsINC Database Search


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MMsINC code: MMs02880079

Type: Neutral
Formula: C₉H₁₁Cl₂N₃O

SMILES:

Clc1ccc(Cl)cc1NC(=O)NN(C)C

InChI:

InChI=1/C9H11Cl2N3O/c1-14(2)13-9(15)12-8-5-6(10)3-4-7(8)11/h3-5H,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2356 kcal/mol

Physical Properties
Molecular Weight: 248.113 g/mol	logS: -2.66964	SlogP: 2.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0663175	Sterimol/B1: 2.20896	Sterimol/B2: 4.08449	Sterimol/B3: 4.18545
Sterimol/B4: 5.31506	Sterimol/L: 12.5217

Surface and Volume Properties
Accessible surface: 443.586	Positive charged surface: 246.678	Negative charged surface: 196.908	Volume: 211
Hydrophobic surface: 385.449	Hydrophilic surface: 58.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.