MMsINC Database Search


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MMsINC code: MMs01368264

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₅

SMILES:

Clc1cc(NC(=O)COC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1

InChI:

InChI=1/C17H16ClN5O5/c1-21-15-14(16(26)22(2)17(21)27)23(9-19-15)7-13(25)28-8-12(24)20-11-5-3-4-10(18)6-11/h3-6,9H,7-8H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4413 kcal/mol

Physical Properties
Molecular Weight: 405.798 g/mol	logS: -3.82722	SlogP: 1.6266	Reactive groups: 1

Topological Properties
Globularity: 0.0424341	Sterimol/B1: 2.93602	Sterimol/B2: 3.75304	Sterimol/B3: 4.46979
Sterimol/B4: 6.23634	Sterimol/L: 20.6077

Surface and Volume Properties
Accessible surface: 654.161	Positive charged surface: 421.122	Negative charged surface: 233.039	Volume: 340.5
Hydrophobic surface: 486.333	Hydrophilic surface: 167.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.