MMsINC Database Search


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MMsINC code: MMs02200264

Type: Neutral
Formula: C₁₉H₁₇ClN₆O₂

SMILES:

Clc1n(nc(C)c1\C=N\NC(=O)CNC(=O)c1ncccc1)-c1ccccc1

InChI:

InChI=1/C19H17ClN6O2/c1-13-15(18(20)26(25-13)14-7-3-2-4-8-14)11-23-24-17(27)12-22-19(28)16-9-5-6-10-21-16/h2-11H,12H2,1H3,(H,22,28)(H,24,27)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.831 kcal/mol

Physical Properties
Molecular Weight: 396.838 g/mol	logS: -4.11835	SlogP: 2.10922	Reactive groups: 0

Topological Properties
Globularity: 0.00792086	Sterimol/B1: 1.969	Sterimol/B2: 2.6414	Sterimol/B3: 2.91976
Sterimol/B4: 9.56621	Sterimol/L: 21.0617

Surface and Volume Properties
Accessible surface: 676.126	Positive charged surface: 386.838	Negative charged surface: 289.288	Volume: 356.875
Hydrophobic surface: 522.948	Hydrophilic surface: 153.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.