MMsINC Database Search


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MMsINC code: MMs00874488

Type: Neutral
Formula: C₁₈H₁₄ClN₅O

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H14ClN5O/c1-25-15-4-2-3-13(9-15)23-17-16-10-22-24(18(16)21-11-20-17)14-7-5-12(19)6-8-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.33 kcal/mol

Physical Properties
Molecular Weight: 351.797 g/mol	logS: -5.76908	SlogP: 4.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0303544	Sterimol/B1: 2.3449	Sterimol/B2: 2.4645	Sterimol/B3: 3.84817
Sterimol/B4: 6.86526	Sterimol/L: 18.7933

Surface and Volume Properties
Accessible surface: 592.516	Positive charged surface: 354.078	Negative charged surface: 232.862	Volume: 315.625
Hydrophobic surface: 509.832	Hydrophilic surface: 82.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.