MMsINC Database Search


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MMsINC code: MMs01007036

Type: Neutral
Formula: C₁₉H₁₄ClFN₄O₂

SMILES:

Clc1cc(NC(=O)CN2N=Cc3c(n(c4c3cccc4)C)C2=O)ccc1F

InChI:

InChI=1/C19H14ClFN4O2/c1-24-16-5-3-2-4-12(16)13-9-22-25(19(27)18(13)24)10-17(26)23-11-6-7-15(21)14(20)8-11/h2-9H,10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.571 kcal/mol

Physical Properties
Molecular Weight: 384.798 g/mol	logS: -5.14919	SlogP: 3.7584	Reactive groups: 0

Topological Properties
Globularity: 0.0920117	Sterimol/B1: 1.97029	Sterimol/B2: 4.02717	Sterimol/B3: 4.70356
Sterimol/B4: 7.06006	Sterimol/L: 18.7563

Surface and Volume Properties
Accessible surface: 610.839	Positive charged surface: 325.746	Negative charged surface: 279.532	Volume: 330.75
Hydrophobic surface: 499.96	Hydrophilic surface: 110.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.