MMsINC Database Search


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MMsINC code: MMs01694532

Type: Neutral
Formula: C₁₇H₁₂ClN₅O

SMILES:

ClC=1C(=O)N(N=CC=1Nc1cc2c([nH]nc2)cc1)c1ccccc1

InChI:

InChI=1/C17H12ClN5O/c18-16-15(21-12-6-7-14-11(8-12)9-19-22-14)10-20-23(17(16)24)13-4-2-1-3-5-13/h1-10,21H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.665 kcal/mol

Physical Properties
Molecular Weight: 337.77 g/mol	logS: -5.14478	SlogP: 3.5667	Reactive groups: 0

Topological Properties
Globularity: 0.0586488	Sterimol/B1: 3.29452	Sterimol/B2: 3.57984	Sterimol/B3: 4.15117
Sterimol/B4: 5.78284	Sterimol/L: 17.6313

Surface and Volume Properties
Accessible surface: 561.046	Positive charged surface: 297.38	Negative charged surface: 258.2	Volume: 294.75
Hydrophobic surface: 428.954	Hydrophilic surface: 132.092

Pharmacophoric Properties
Hydrogen bond donors: 3	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.