MMsINC Database Search


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MMsINC code: MMs00657547

Type: Neutral
Formula: C₁₆H₁₃Cl₂F₂N₅

SMILES:

Clc1cccc(F)c1CNc1nc([nH]n1)NCc1c(F)cccc1Cl

InChI:

InChI=1/C16H13Cl2F2N5/c17-11-3-1-5-13(19)9(11)7-21-15-23-16(25-24-15)22-8-10-12(18)4-2-6-14(10)20/h1-6H,7-8H2,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5562 kcal/mol

Physical Properties
Molecular Weight: 384.217 g/mol	logS: -6.37412	SlogP: 5.1467	Reactive groups: 0

Topological Properties
Globularity: 0.0438554	Sterimol/B1: 2.097	Sterimol/B2: 4.72025	Sterimol/B3: 4.74677
Sterimol/B4: 4.99102	Sterimol/L: 19.2887

Surface and Volume Properties
Accessible surface: 606.053	Positive charged surface: 283.831	Negative charged surface: 322.222	Volume: 315.25
Hydrophobic surface: 476.731	Hydrophilic surface: 129.322

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.