MMsINC Database Search


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MMsINC code: MMs01724989

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1OC(C)C=1NCCN=1

InChI:

InChI=1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9178 kcal/mol

Physical Properties
Molecular Weight: 259.136 g/mol	logS: -3.64723	SlogP: 2.7624	Reactive groups: 0

Topological Properties
Globularity: 0.0428963	Sterimol/B1: 2.3331	Sterimol/B2: 2.48533	Sterimol/B3: 3.52745
Sterimol/B4: 6.7919	Sterimol/L: 13.1424

Surface and Volume Properties
Accessible surface: 436.296	Positive charged surface: 253.486	Negative charged surface: 182.81	Volume: 224.75
Hydrophobic surface: 373.221	Hydrophilic surface: 63.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.