MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00031688

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₃

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)c3cccnc3)C(=O)c2cc1

InChI:

InChI=1/C18H15ClN4O3/c19-12-3-4-13-14(8-12)21-16(24)15-10-22(6-7-23(15)18(13)26)17(25)11-2-1-5-20-9-11/h1-5,8-9,15H,6-7,10H2,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.362 kcal/mol

Physical Properties
Molecular Weight: 370.796 g/mol	logS: -3.23542	SlogP: 1.6539	Reactive groups: 0

Topological Properties
Globularity: 0.131812	Sterimol/B1: 2.92973	Sterimol/B2: 4.06168	Sterimol/B3: 4.18694
Sterimol/B4: 7.11424	Sterimol/L: 15.1821

Surface and Volume Properties
Accessible surface: 567.124	Positive charged surface: 330.612	Negative charged surface: 236.512	Volume: 313.375
Hydrophobic surface: 427.697	Hydrophilic surface: 139.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.