MMsINC Database Search


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MMsINC code: MMs02127695

Type: Neutral
Formula: C₉H₁₄ClN₅+2

SMILES:

Clc1cc(C)c(NC(=[NH2+])NC(=[NH2+])N)cc1

InChI:

InChI=1/C9H12ClN5/c1-5-4-6(10)2-3-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-88.867 kcal/mol

Physical Properties
Molecular Weight: 227.699 g/mol	logS: -3.01021	SlogP: -2.16118	Reactive groups: 0

Topological Properties
Globularity: 0.0784831	Sterimol/B1: 2.28268	Sterimol/B2: 2.74641	Sterimol/B3: 3.34502
Sterimol/B4: 6.94504	Sterimol/L: 12.4208

Surface and Volume Properties
Accessible surface: 439.286	Positive charged surface: 279.691	Negative charged surface: 159.595	Volume: 212.25
Hydrophobic surface: 235.906	Hydrophilic surface: 203.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02127697
MAYBRIDGE-ZINC00073392