MMsINC Database Search


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MMsINC code: MMs02009961

Type: Neutral
Formula: C₂₁H₁₄ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C21H14ClN5/c22-15-8-10-16(11-9-15)27-21-18(12-25-27)20(23-13-24-21)26-19-7-3-5-14-4-1-2-6-17(14)19/h1-13H,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.408 kcal/mol

Physical Properties
Molecular Weight: 371.831 g/mol	logS: -7.59658	SlogP: 5.3657	Reactive groups: 0

Topological Properties
Globularity: 0.00988278	Sterimol/B1: 2.42387	Sterimol/B2: 3.25951	Sterimol/B3: 3.31083
Sterimol/B4: 6.58045	Sterimol/L: 19.73

Surface and Volume Properties
Accessible surface: 604.041	Positive charged surface: 310.978	Negative charged surface: 277.432	Volume: 339.25
Hydrophobic surface: 540.081	Hydrophilic surface: 63.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.