MMsINC Database Search


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MMsINC code: MMs02733016

Type: Neutral
Formula: C₁₈H₁₄ClN₇

SMILES:

Clc1ccc(cc1)-c1nc(ncc1-c1nnnn1-c1ccccc1)NC

InChI:

InChI=1/C18H14ClN7/c1-20-18-21-11-15(16(22-18)12-7-9-13(19)10-8-12)17-23-24-25-26(17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4611 kcal/mol

Physical Properties
Molecular Weight: 363.812 g/mol	logS: -6.16952	SlogP: 3.4814	Reactive groups: 0

Topological Properties
Globularity: 0.122675	Sterimol/B1: 2.49203	Sterimol/B2: 3.65361	Sterimol/B3: 4.10083
Sterimol/B4: 10.2964	Sterimol/L: 14.955

Surface and Volume Properties
Accessible surface: 585.236	Positive charged surface: 312.037	Negative charged surface: 242.786	Volume: 324.75
Hydrophobic surface: 495.105	Hydrophilic surface: 90.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.