MMsINC Database Search


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MMsINC code: MMs00530615

Type: Neutral
Formula: C₁₆H₁₀Cl₂FN₅

SMILES:

Clc1cccc(F)c1C1n2nnnc2NC(=C1)c1ccc(Cl)cc1

InChI:

InChI=1/C16H10Cl2FN5/c17-10-6-4-9(5-7-10)13-8-14(24-16(20-13)21-22-23-24)15-11(18)2-1-3-12(15)19/h1-8,14H,(H,20,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.273 kcal/mol

Physical Properties
Molecular Weight: 362.195 g/mol	logS: -5.64724	SlogP: 4.2705	Reactive groups: 0

Topological Properties
Globularity: 0.137304	Sterimol/B1: 2.56815	Sterimol/B2: 3.16149	Sterimol/B3: 4.98355
Sterimol/B4: 7.50973	Sterimol/L: 14.9683

Surface and Volume Properties
Accessible surface: 526.644	Positive charged surface: 185.99	Negative charged surface: 306.761	Volume: 293.125
Hydrophobic surface: 450.46	Hydrophilic surface: 76.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.