MMsINC Database Search


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MMsINC code: MMs00666289

Type: Neutral
Formula: C₁₆H₁₆ClFN₄O₃

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1OCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H16ClFN4O3/c1-4-25-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)8-9-10(17)6-5-7-11(9)18/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3351 kcal/mol

Physical Properties
Molecular Weight: 366.78 g/mol	logS: -4.46483	SlogP: 3.0308	Reactive groups: 0

Topological Properties
Globularity: 0.119014	Sterimol/B1: 2.45941	Sterimol/B2: 3.43527	Sterimol/B3: 3.84678
Sterimol/B4: 9.35284	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 550.016	Positive charged surface: 390.482	Negative charged surface: 159.534	Volume: 314.125
Hydrophobic surface: 440.366	Hydrophilic surface: 109.65

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.