MMsINC Database Search


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MMsINC code: MMs02232384

Type: Neutral
Formula: C₈H₁₁ClN₃+

SMILES:

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

InChI:

InChI=1/C8H10ClN3/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.0514 kcal/mol

Physical Properties
Molecular Weight: 184.65 g/mol	logS: -2.60531	SlogP: 0.13412	Reactive groups: 0

Topological Properties
Globularity: 0.108988	Sterimol/B1: 2.89573	Sterimol/B2: 2.91854	Sterimol/B3: 3.77337
Sterimol/B4: 4.50284	Sterimol/L: 12.2103

Surface and Volume Properties
Accessible surface: 376.333	Positive charged surface: 220.698	Negative charged surface: 155.636	Volume: 174.5
Hydrophobic surface: 239.806	Hydrophilic surface: 136.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02232385
NCID-ZINC01572705