MMsINC Database Search


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MMsINC code: MMs03290365

Type: Neutral
Formula: C₈H₈ClN₃

SMILES:

Clc1cc(N)c2nc([nH]c2c1)C

InChI:

InChI=1/C8H8ClN3/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4066 kcal/mol

Physical Properties
Molecular Weight: 181.626 g/mol	logS: -2.25204	SlogP: 2.10692	Reactive groups: 0

Topological Properties
Globularity: 0.0132858	Sterimol/B1: 2.09819	Sterimol/B2: 2.51197	Sterimol/B3: 3.99695
Sterimol/B4: 4.66324	Sterimol/L: 11.2304

Surface and Volume Properties
Accessible surface: 364.744	Positive charged surface: 202.864	Negative charged surface: 161.88	Volume: 161.875
Hydrophobic surface: 261.244	Hydrophilic surface: 103.5

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.