MMsINC Database Search


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MMsINC code: MMs00612472

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCc2ccccc2)cc1

InChI:

InChI=1/C18H14ClN5/c19-14-6-8-15(9-7-14)24-18-16(11-23-24)17(21-12-22-18)20-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5056 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.66274	SlogP: 4.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0376468	Sterimol/B1: 2.96914	Sterimol/B2: 3.52076	Sterimol/B3: 3.89819
Sterimol/B4: 5.97211	Sterimol/L: 19.687

Surface and Volume Properties
Accessible surface: 591.007	Positive charged surface: 326.54	Negative charged surface: 258.784	Volume: 309.75
Hydrophobic surface: 509.861	Hydrophilic surface: 81.146

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.