MMsINC Database Search


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MMsINC code: MMs01774383

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅O₃

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCO

InChI:

InChI=1/C16H17Cl2N5O3/c1-21-12-13(20-15(21)19-5-6-24)22(2)16(26)23(14(12)25)8-9-3-4-10(17)11(18)7-9/h3-4,7,24H,5-6,8H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.47953 kcal/mol

Physical Properties
Molecular Weight: 398.25 g/mol	logS: -4.12047	SlogP: 2.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0936365	Sterimol/B1: 2.16235	Sterimol/B2: 2.87654	Sterimol/B3: 6.14157
Sterimol/B4: 7.96547	Sterimol/L: 16.8546

Surface and Volume Properties
Accessible surface: 617.382	Positive charged surface: 397.464	Negative charged surface: 219.918	Volume: 337.25
Hydrophobic surface: 469.965	Hydrophilic surface: 147.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.