MMsINC Database Search


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MMsINC code: MMs02304536

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(Nc2ncnc3ncn(c23)Cc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5563 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.79972	SlogP: 4.538	Reactive groups: 0

Topological Properties
Globularity: 0.0556966	Sterimol/B1: 3.5777	Sterimol/B2: 3.61375	Sterimol/B3: 3.78046
Sterimol/B4: 6.70854	Sterimol/L: 17.5161

Surface and Volume Properties
Accessible surface: 559.355	Positive charged surface: 306.08	Negative charged surface: 253.275	Volume: 309
Hydrophobic surface: 459.061	Hydrophilic surface: 100.294

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.