MMsINC Database Search


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MMsINC code: MMs01838654

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

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

InChI:

InChI=1/C17H19Cl2N5O3/c1-9(25)7-20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2619 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.44768	SlogP: 3.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0861268	Sterimol/B1: 4.57127	Sterimol/B2: 4.60235	Sterimol/B3: 4.8374
Sterimol/B4: 6.01759	Sterimol/L: 18.0979

Surface and Volume Properties
Accessible surface: 653.187	Positive charged surface: 408.492	Negative charged surface: 244.696	Volume: 354.75
Hydrophobic surface: 487.818	Hydrophilic surface: 165.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.