MMsINC Database Search


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MMsINC code: MMs01469353

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(NC2=O)CC(C)C)ccc1

InChI:

InChI=1/C15H18ClN3O3/c1-9(2)6-12-14(21)19(15(22)18-12)8-13(20)17-11-5-3-4-10(16)7-11/h3-5,7,9,12H,6,8H2,1-2H3,(H,17,20)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9518 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -4.32463	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.0538045	Sterimol/B1: 2.51381	Sterimol/B2: 3.22668	Sterimol/B3: 5.08905
Sterimol/B4: 5.5146	Sterimol/L: 18.3482

Surface and Volume Properties
Accessible surface: 570.798	Positive charged surface: 313.137	Negative charged surface: 257.661	Volume: 292
Hydrophobic surface: 388.174	Hydrophilic surface: 182.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.