MMsINC Database Search


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MMsINC code: MMs00367302

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₄

SMILES:

Clc1cc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)c(OC)cc1

InChI:

InChI=1/C17H18ClN5O4/c1-21-15-14(16(25)22(2)17(21)26)23(9-19-15)7-6-13(24)20-11-8-10(18)4-5-12(11)27-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8633 kcal/mol

Physical Properties
Molecular Weight: 391.815 g/mol	logS: -3.35135	SlogP: 2.4821	Reactive groups: 0

Topological Properties
Globularity: 0.0706653	Sterimol/B1: 2.81607	Sterimol/B2: 3.72542	Sterimol/B3: 4.13403
Sterimol/B4: 7.07354	Sterimol/L: 17.7418

Surface and Volume Properties
Accessible surface: 638.512	Positive charged surface: 448.561	Negative charged surface: 189.951	Volume: 342.5
Hydrophobic surface: 504.85	Hydrophilic surface: 133.662

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.