MMsINC Database Search


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MMsINC code: MMs00192187

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N(CC)CC)c2nc1

InChI:

InChI=1/C16H17Cl2N5/c1-3-22(4-2)15-14-16(20-9-19-15)23(10-21-14)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.763 kcal/mol

Physical Properties
Molecular Weight: 350.253 g/mol	logS: -5.49552	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.148895	Sterimol/B1: 2.55336	Sterimol/B2: 3.44733	Sterimol/B3: 6.01925
Sterimol/B4: 6.19716	Sterimol/L: 14.2961

Surface and Volume Properties
Accessible surface: 555.667	Positive charged surface: 350.712	Negative charged surface: 204.955	Volume: 314.75
Hydrophobic surface: 443.645	Hydrophilic surface: 112.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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.