MMsINC Database Search


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MMsINC code: MMs00501597

Type: Ionized
Formula: C₉H₁₂Cl₂N₃O+

SMILES:

Clc1cc(Cl)c[n+]([O-])c1N1CC[NH2+]CC1

InChI:

InChI=1/C9H11Cl2N3O/c10-7-5-8(11)9(14(15)6-7)13-3-1-12-2-4-13/h5-6,12H,1-4H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1456 kcal/mol

Physical Properties
Molecular Weight: 249.121 g/mol	logS: -2.05867	SlogP: 0.0102	Reactive groups: 0

Topological Properties
Globularity: 0.112464	Sterimol/B1: 2.87699	Sterimol/B2: 3.31581	Sterimol/B3: 4.00223
Sterimol/B4: 5.24611	Sterimol/L: 12.9652

Surface and Volume Properties
Accessible surface: 419.067	Positive charged surface: 240.479	Negative charged surface: 178.588	Volume: 212
Hydrophobic surface: 322.168	Hydrophilic surface: 96.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00501596
CHEMBLOCK-ZINC00140958