MMsINC Database Search


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MMsINC code: MMs02129932

Type: Neutral
Formula: C₉H₁₄ClN₅+2

SMILES:

Clc1cccc(C)c1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C9H12ClN5/c1-5-3-2-4-6(10)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)=-82.0734 kcal/mol

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

Topological Properties
Globularity: 0.160934	Sterimol/B1: 2.10531	Sterimol/B2: 2.9417	Sterimol/B3: 4.25155
Sterimol/B4: 6.93328	Sterimol/L: 12.5401

Surface and Volume Properties
Accessible surface: 425.829	Positive charged surface: 279.117	Negative charged surface: 146.712	Volume: 210.875
Hydrophobic surface: 233.893	Hydrophilic surface: 191.936

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

MMs02129934
MAYBRIDGE-ZINC00089327