MMsINC Database Search


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MMsINC code: MMs02819192

Type: Neutral
Formula: C₁₂H₈ClN₅

SMILES:

Clc1ccc(cc1)-c1nc2ncnc(N)c2nc1

InChI:

InChI=1/C12H8ClN5/c13-8-3-1-7(2-4-8)9-5-15-10-11(14)16-6-17-12(10)18-9/h1-6H,(H2,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2922 kcal/mol

Physical Properties
Molecular Weight: 257.684 g/mol	logS: -3.98561	SlogP: 2.3224	Reactive groups: 0

Topological Properties
Globularity: 1.33157e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.1479
Sterimol/B4: 4.94958	Sterimol/L: 15.0774

Surface and Volume Properties
Accessible surface: 437.445	Positive charged surface: 246.688	Negative charged surface: 185.222	Volume: 222.375
Hydrophobic surface: 263.635	Hydrophilic surface: 173.81

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.