MMsINC Database Search


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MMsINC code: MMs00192873

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₃

SMILES:

Clc1cccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)c1C

InChI:

InChI=1/C16H16ClN5O3/c1-9-10(17)5-4-6-11(9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h4-6,8H,7H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3371 kcal/mol

Physical Properties
Molecular Weight: 361.789 g/mol	logS: -3.57952	SlogP: 2.39182	Reactive groups: 0

Topological Properties
Globularity: 0.102783	Sterimol/B1: 2.92135	Sterimol/B2: 3.70143	Sterimol/B3: 5.06792
Sterimol/B4: 5.83799	Sterimol/L: 17.1085

Surface and Volume Properties
Accessible surface: 582.699	Positive charged surface: 381.809	Negative charged surface: 200.89	Volume: 315.375
Hydrophobic surface: 468.984	Hydrophilic surface: 113.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.