MMsINC Database Search


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MMsINC code: MMs03255150

Type: Neutral
Formula: C₁₂H₁₂ClN₆+

SMILES:

Clc1ccc(cc1[N+]#N)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C12H12ClN6/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-16/h3-5H,2H2,1H3,(H4,14,15,17,18)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2339 kcal/mol

Physical Properties
Molecular Weight: 275.723 g/mol	logS: -4.35895	SlogP: 3.00835	Reactive groups: 0

Topological Properties
Globularity: 0.173634	Sterimol/B1: 2.47881	Sterimol/B2: 3.2695	Sterimol/B3: 5.05666
Sterimol/B4: 7.60391	Sterimol/L: 14.0047

Surface and Volume Properties
Accessible surface: 482.735	Positive charged surface: 264.89	Negative charged surface: 216.476	Volume: 242.125
Hydrophobic surface: 234.339	Hydrophilic surface: 248.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.