MMsINC Database Search


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MMsINC code: MMs00019544

Type: Neutral
Formula: C₈H₁₂ClN₅+2

SMILES:

Clc1cc(NC(=[NH2+])NC(=[NH2+])N)ccc1

InChI:

InChI=1/C8H10ClN5/c9-5-2-1-3-6(4-5)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)=-92.9128 kcal/mol

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

Topological Properties
Globularity: 0.062387	Sterimol/B1: 2.18828	Sterimol/B2: 2.53845	Sterimol/B3: 4.00269
Sterimol/B4: 5.41942	Sterimol/L: 13.0507

Surface and Volume Properties
Accessible surface: 418.441	Positive charged surface: 263.177	Negative charged surface: 155.265	Volume: 193.625
Hydrophobic surface: 204.997	Hydrophilic surface: 213.444

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

MMs00019546
ALFAAESAR-ZINC00089382