MMsINC Database Search


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MMsINC code: MMs02092679

Type: Neutral
Formula: C₈H₈ClN₅

SMILES:

Clc1ccc(cc1)Cn1nnnc1N

InChI:

InChI=1/C8H8ClN5/c9-7-3-1-6(2-4-7)5-14-8(10)11-12-13-14/h1-4H,5H2,(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9998 kcal/mol

Physical Properties
Molecular Weight: 209.64 g/mol	logS: -2.05428	SlogP: 1.2234	Reactive groups: 0

Topological Properties
Globularity: 0.135183	Sterimol/B1: 2.64721	Sterimol/B2: 3.03629	Sterimol/B3: 3.56771
Sterimol/B4: 5.16632	Sterimol/L: 11.6935

Surface and Volume Properties
Accessible surface: 380.794	Positive charged surface: 161.817	Negative charged surface: 185.157	Volume: 180.75
Hydrophobic surface: 260.275	Hydrophilic surface: 120.519

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.