MMsINC Database Search


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MMsINC code: MMs02348234

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₃

SMILES:

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

InChI:

InChI=1/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9H,2,7H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3978 kcal/mol

Physical Properties
Molecular Weight: 359.773 g/mol	logS: -5.11687	SlogP: 2.5615	Reactive groups: 0

Topological Properties
Globularity: 0.0667196	Sterimol/B1: 3.34782	Sterimol/B2: 3.70864	Sterimol/B3: 4.51779
Sterimol/B4: 4.87991	Sterimol/L: 19.8534

Surface and Volume Properties
Accessible surface: 612.73	Positive charged surface: 379.151	Negative charged surface: 233.58	Volume: 310.875
Hydrophobic surface: 424.576	Hydrophilic surface: 188.154

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.