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MMsINC code: MMs02001369

Type: Neutral
Formula: C₁₂H₁₁ClN₅+

SMILES:

Clc1cc(Nc2ncnc3[nH+]c[nH]c23)ccc1C

InChI:

InChI=1/C12H10ClN5/c1-7-2-3-8(4-9(7)13)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H2,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6058 kcal/mol

Physical Properties
Molecular Weight: 260.708 g/mol	logS: -4.27389	SlogP: 2.47742	Reactive groups: 0

Topological Properties
Globularity: 0.0045635	Sterimol/B1: 2.34968	Sterimol/B2: 2.40647	Sterimol/B3: 4.76789
Sterimol/B4: 4.9617	Sterimol/L: 14.5294

Surface and Volume Properties
Accessible surface: 468.513	Positive charged surface: 306.527	Negative charged surface: 161.986	Volume: 234.625
Hydrophobic surface: 285.718	Hydrophilic surface: 182.795

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

MMs02001370
IFLAB-ZINC02719600