MMsINC Database Search


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MMsINC code: MMs02104747

Type: Neutral
Formula: C₁₁H₁₀ClN₃S

SMILES:

Clc1nc(nc(Sc2ccc(cc2)C)c1)N

InChI:

InChI=1/C11H10ClN3S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6123 kcal/mol

Physical Properties
Molecular Weight: 251.741 g/mol	logS: -5.28635	SlogP: 3.17182	Reactive groups: 0

Topological Properties
Globularity: 0.105423	Sterimol/B1: 3.54125	Sterimol/B2: 3.80468	Sterimol/B3: 3.99504
Sterimol/B4: 5.16635	Sterimol/L: 14.658

Surface and Volume Properties
Accessible surface: 460.849	Positive charged surface: 230.799	Negative charged surface: 230.05	Volume: 221.375
Hydrophobic surface: 317.671	Hydrophilic surface: 143.178

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.