MMsINC Database Search


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MMsINC code: MMs00276841

Type: Neutral
Formula: C₁₃H₁₄ClN₃

SMILES:

Clc1nc(NC2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C13H14ClN3/c14-13-16-11-8-4-3-7-10(11)12(17-13)15-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7493 kcal/mol

Physical Properties
Molecular Weight: 247.729 g/mol	logS: -4.53409	SlogP: 3.6377	Reactive groups: 1

Topological Properties
Globularity: 0.0755367	Sterimol/B1: 2.55729	Sterimol/B2: 3.30736	Sterimol/B3: 3.67193
Sterimol/B4: 8.37364	Sterimol/L: 13.1572

Surface and Volume Properties
Accessible surface: 464.627	Positive charged surface: 260.163	Negative charged surface: 198.928	Volume: 232
Hydrophobic surface: 422.268	Hydrophilic surface: 42.359

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.