MMsINC Database Search


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MMsINC code: MMs02583142

Type: Neutral
Formula: C₁₂H₁₀ClN₆+

SMILES:

Clc1ccc(cc1)\C=N/Nc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C12H9ClN6/c13-9-3-1-8(2-4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)/p+1/b18-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8249 kcal/mol

Physical Properties
Molecular Weight: 273.707 g/mol	logS: -4.11513	SlogP: 1.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0498754	Sterimol/B1: 2.20884	Sterimol/B2: 3.68914	Sterimol/B3: 4.086
Sterimol/B4: 5.66177	Sterimol/L: 13.9989

Surface and Volume Properties
Accessible surface: 486.435	Positive charged surface: 309.938	Negative charged surface: 176.497	Volume: 242.5
Hydrophobic surface: 271.597	Hydrophilic surface: 214.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02583143
OTAVA-ZINC04193078