MMsINC Database Search


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MMsINC code: MMs01294944

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1n(nc(C)c1\C=N\n1c2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C18H14ClN5/c1-13-15(18(19)24(22-13)14-7-3-2-4-8-14)11-21-23-12-20-16-9-5-6-10-17(16)23/h2-12H,1H3/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1349 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.21858	SlogP: 4.06602	Reactive groups: 0

Topological Properties
Globularity: 0.0135258	Sterimol/B1: 2.04753	Sterimol/B2: 2.5553	Sterimol/B3: 2.96714
Sterimol/B4: 9.00956	Sterimol/L: 17.1188

Surface and Volume Properties
Accessible surface: 564.357	Positive charged surface: 293.982	Negative charged surface: 270.375	Volume: 310.75
Hydrophobic surface: 507.75	Hydrophilic surface: 56.607

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

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Ions/Tautomers related molecules: no related molecules available.