MMsINC Database Search


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MMsINC code: MMs00347214

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(=O)C)C

InChI:

InChI=1/C12H12ClN3O2/c1-8(17)16(2)7-11-14-12(15-18-11)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9981 kcal/mol

Physical Properties
Molecular Weight: 265.7 g/mol	logS: -3.96552	SlogP: 2.6347	Reactive groups: 0

Topological Properties
Globularity: 0.0768531	Sterimol/B1: 2.29413	Sterimol/B2: 3.42814	Sterimol/B3: 4.28723
Sterimol/B4: 5.05668	Sterimol/L: 15.6793

Surface and Volume Properties
Accessible surface: 481.628	Positive charged surface: 259.236	Negative charged surface: 222.392	Volume: 237.25
Hydrophobic surface: 393.675	Hydrophilic surface: 87.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.