MMsINC Database Search


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MMsINC code: MMs01930258

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅O₃

SMILES:

Clc1cc(Cl)ccc1C1=NOC(C1)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H15Cl2N5O3/c1-22-15-14(16(25)23(2)17(22)26)24(8-20-15)7-10-6-13(21-27-10)11-4-3-9(18)5-12(11)19/h3-5,8,10H,6-7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5324 kcal/mol

Physical Properties
Molecular Weight: 408.245 g/mol	logS: -4.51447	SlogP: 3.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0441025	Sterimol/B1: 2.56205	Sterimol/B2: 4.59751	Sterimol/B3: 4.63749
Sterimol/B4: 5.65441	Sterimol/L: 18.9538

Surface and Volume Properties
Accessible surface: 615.977	Positive charged surface: 374.147	Negative charged surface: 241.831	Volume: 340.25
Hydrophobic surface: 509.863	Hydrophilic surface: 106.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.