MMsINC Database Search


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MMsINC code: MMs02220218

Type: Neutral
Formula: C₉H₈ClN₃

SMILES:

Clc1nc(NC)c2c(n1)cccc2

InChI:

InChI=1/C9H8ClN3/c1-11-8-6-4-2-3-5-7(6)12-9(10)13-8/h2-5H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.449 kcal/mol

Physical Properties
Molecular Weight: 193.637 g/mol	logS: -3.57817	SlogP: 2.3249	Reactive groups: 1

Topological Properties
Globularity: 0.0127391	Sterimol/B1: 2.37487	Sterimol/B2: 2.37552	Sterimol/B3: 3.32295
Sterimol/B4: 6.7387	Sterimol/L: 11.048

Surface and Volume Properties
Accessible surface: 377.224	Positive charged surface: 206.08	Negative charged surface: 165.461	Volume: 176.125
Hydrophobic surface: 316.284	Hydrophilic surface: 60.94

Pharmacophoric Properties
Hydrogen bond donors: 1	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.