MMsINC Database Search


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MMsINC code: MMs02347262

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₄

SMILES:

Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1C)CCN(CCO)CCO

InChI:

InChI=1/C17H20ClN5O4/c1-10-8-12-13(9-11(10)18)23(3-2-22(4-6-24)5-7-25)15-14(19-12)16(26)21-17(27)20-15/h8-9,24-25H,2-7H2,1H3,(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5272 kcal/mol

Physical Properties
Molecular Weight: 393.831 g/mol	logS: -3.33248	SlogP: 0.47582	Reactive groups: 0

Topological Properties
Globularity: 0.0991221	Sterimol/B1: 3.12785	Sterimol/B2: 3.6915	Sterimol/B3: 3.9689
Sterimol/B4: 9.93459	Sterimol/L: 14.3626

Surface and Volume Properties
Accessible surface: 599.727	Positive charged surface: 391.594	Negative charged surface: 208.133	Volume: 341.125
Hydrophobic surface: 357.157	Hydrophilic surface: 242.57

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02347263
NCID-ZINC01722914