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MMsINC code: MMs02261568

Type: Neutral
Formula: C₁₄H₁₀ClN₅O₃

SMILES:

Clc1ncnc2n(cnc12)CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10ClN5O3/c15-12-11-13(17-6-16-12)20(7-18-11)5-10(21)19-9-3-1-8(2-4-9)14(22)23/h1-4,6-7H,5H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0814 kcal/mol

Physical Properties
Molecular Weight: 331.719 g/mol	logS: -4.37733	SlogP: 2.083	Reactive groups: 0

Topological Properties
Globularity: 0.103662	Sterimol/B1: 3.11486	Sterimol/B2: 3.66051	Sterimol/B3: 4.79423
Sterimol/B4: 5.69199	Sterimol/L: 17.3283

Surface and Volume Properties
Accessible surface: 549.019	Positive charged surface: 312.273	Negative charged surface: 236.746	Volume: 275.375
Hydrophobic surface: 324.362	Hydrophilic surface: 224.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02261569
NCID-ZINC01610725