MMsINC Database Search


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MMsINC code: MMs00288525

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1nc(NC2CC2)c2c(n1)cccc2

InChI:

InChI=1/C11H10ClN3/c12-11-14-9-4-2-1-3-8(9)10(15-11)13-7-5-6-7/h1-4,7H,5-6H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4456 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -4.13055	SlogP: 2.8575	Reactive groups: 1

Topological Properties
Globularity: 0.0371482	Sterimol/B1: 2.54684	Sterimol/B2: 2.72721	Sterimol/B3: 2.92648
Sterimol/B4: 8.23718	Sterimol/L: 12.2559

Surface and Volume Properties
Accessible surface: 424.709	Positive charged surface: 210.318	Negative charged surface: 208.856	Volume: 202.375
Hydrophobic surface: 329.6	Hydrophilic surface: 95.109

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.