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MMsINC code: MMs01239976

Type: Tautomer
Formula: C₁₆H₁₆ClN₅O₃

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H16ClN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1061 kcal/mol

Physical Properties
Molecular Weight: 361.789 g/mol	logS: -4.49471	SlogP: 2.39182	Reactive groups: 0

Topological Properties
Globularity: 0.107838	Sterimol/B1: 2.48669	Sterimol/B2: 4.78473	Sterimol/B3: 5.90415
Sterimol/B4: 6.0604	Sterimol/L: 16.7098

Surface and Volume Properties
Accessible surface: 591.676	Positive charged surface: 369.497	Negative charged surface: 222.18	Volume: 313.25
Hydrophobic surface: 461.57	Hydrophilic surface: 130.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01239975
ENAMINE-ZINC01414402