MMsINC Database Search


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MMsINC code: MMs03281167

Type: Neutral
Formula: C₁₀H₁₂ClN₅

SMILES:

Clc1nc(N2CCCCC2)c2nc[nH]c2n1

InChI:

InChI=1/C10H12ClN5/c11-10-14-8-7(12-6-13-8)9(15-10)16-4-2-1-3-5-16/h6H,1-5H2,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8115 kcal/mol

Physical Properties
Molecular Weight: 237.694 g/mol	logS: -3.80079	SlogP: 1.9966	Reactive groups: 1

Topological Properties
Globularity: 0.0643576	Sterimol/B1: 2.47921	Sterimol/B2: 2.82007	Sterimol/B3: 3.41388
Sterimol/B4: 7.99367	Sterimol/L: 12.0114

Surface and Volume Properties
Accessible surface: 427.078	Positive charged surface: 301.062	Negative charged surface: 126.017	Volume: 209.375
Hydrophobic surface: 337.759	Hydrophilic surface: 89.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.