MMsINC Database Search


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MMsINC code: MMs02819956

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅O

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)COc1cc(N)ccc1

InChI:

InChI=1/C17H15Cl2N5O/c18-12-5-4-9(6-13(12)19)15-14(23-17(22)24-16(15)21)8-25-11-3-1-2-10(20)7-11/h1-7H,8,20H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4778 kcal/mol

Physical Properties
Molecular Weight: 376.247 g/mol	logS: -6.22954	SlogP: 4.0424	Reactive groups: 0

Topological Properties
Globularity: 0.132871	Sterimol/B1: 2.49699	Sterimol/B2: 5.62436	Sterimol/B3: 5.76844
Sterimol/B4: 7.78811	Sterimol/L: 14.2523

Surface and Volume Properties
Accessible surface: 589.634	Positive charged surface: 330.645	Negative charged surface: 257.687	Volume: 321.375
Hydrophobic surface: 351.292	Hydrophilic surface: 238.342

Pharmacophoric Properties
Hydrogen bond donors: 3	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.