MMsINC Database Search


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MMsINC code: MMs03820110

Type: Neutral
Formula: C₁₃H₁₀ClN₃

SMILES:

Clc1nc2ncc(cc2n1C)-c1ccccc1

InChI:

InChI=1/C13H10ClN3/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6757 kcal/mol

Physical Properties
Molecular Weight: 243.697 g/mol	logS: -5.43992	SlogP: 3.6479	Reactive groups: 0

Topological Properties
Globularity: 0.0057171	Sterimol/B1: 2.10009	Sterimol/B2: 2.51285	Sterimol/B3: 2.55456
Sterimol/B4: 6.0517	Sterimol/L: 14.7768

Surface and Volume Properties
Accessible surface: 441.717	Positive charged surface: 220.297	Negative charged surface: 210.349	Volume: 222.875
Hydrophobic surface: 379.486	Hydrophilic surface: 62.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.