MMsINC Database Search


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MMsINC code: MMs00019538

Type: Neutral
Formula: C₈H₁₂ClN₅+2

SMILES:

Clc1ccccc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C8H10ClN5/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-86.0627 kcal/mol

Physical Properties
Molecular Weight: 213.672 g/mol	logS: -2.84974	SlogP: -2.4696	Reactive groups: 0

Topological Properties
Globularity: 0.0624182	Sterimol/B1: 2.32293	Sterimol/B2: 2.46097	Sterimol/B3: 3.63359
Sterimol/B4: 6.14797	Sterimol/L: 13.3747

Surface and Volume Properties
Accessible surface: 419.565	Positive charged surface: 270.775	Negative charged surface: 148.79	Volume: 192.125
Hydrophobic surface: 211.654	Hydrophilic surface: 207.911

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

MMs00019540
ALFAAESAR-ZINC00089361