MMsINC Database Search


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MMsINC code: MMs02192582

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂

SMILES:

Clc1cc(c2NC(=O)/C(=N\NC(=O)c3ccncc3)/c2c1)C

InChI:

InChI=1/C15H11ClN4O2/c1-8-6-10(16)7-11-12(8)18-15(22)13(11)19-20-14(21)9-2-4-17-5-3-9/h2-7H,1H3,(H,20,21)(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4392 kcal/mol

Physical Properties
Molecular Weight: 314.732 g/mol	logS: -3.8245	SlogP: 2.12962	Reactive groups: 0

Topological Properties
Globularity: 0.00269082	Sterimol/B1: 2.10539	Sterimol/B2: 2.51261	Sterimol/B3: 2.62826
Sterimol/B4: 7.23	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 527.841	Positive charged surface: 288.442	Negative charged surface: 239.399	Volume: 272.5
Hydrophobic surface: 385.928	Hydrophilic surface: 141.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.