MMsINC Database Search


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MMsINC code: MMs02001375

Type: Neutral
Formula: C₁₃H₁₃ClN₅+

SMILES:

Clc1ccc(cc1)CCNc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C13H12ClN5/c14-10-3-1-9(2-4-10)5-6-15-12-11-13(17-7-16-11)19-8-18-12/h1-4,7-8H,5-6H2,(H2,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1092 kcal/mol

Physical Properties
Molecular Weight: 274.735 g/mol	logS: -4.11893	SlogP: 2.07997	Reactive groups: 0

Topological Properties
Globularity: 0.0568697	Sterimol/B1: 2.43385	Sterimol/B2: 3.28544	Sterimol/B3: 4.85463
Sterimol/B4: 5.37218	Sterimol/L: 16.9808

Surface and Volume Properties
Accessible surface: 509.774	Positive charged surface: 339.718	Negative charged surface: 170.056	Volume: 252.5
Hydrophobic surface: 315.805	Hydrophilic surface: 193.969

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

MMs02001376
IFLAB-ZINC02719607