MMsINC Database Search


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MMsINC code: MMs01206431

Type: Neutral
Formula: C₁₂H₁₄ClN₃

SMILES:

Clc1cc2nc(nc(NCC)c2cc1)CC

InChI:

InChI=1/C12H14ClN3/c1-3-11-15-10-7-8(13)5-6-9(10)12(16-11)14-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2884 kcal/mol

Physical Properties
Molecular Weight: 235.718 g/mol	logS: -3.4977	SlogP: 3.27737	Reactive groups: 0

Topological Properties
Globularity: 0.0595834	Sterimol/B1: 2.0629	Sterimol/B2: 2.55727	Sterimol/B3: 3.42461
Sterimol/B4: 9.53337	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 464.354	Positive charged surface: 275.273	Negative charged surface: 183.903	Volume: 228.5
Hydrophobic surface: 371.943	Hydrophilic surface: 92.411

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.