MMsINC Database Search


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MMsINC code: MMs00043653

Type: Tautomer
Formula: C₁₁H₁₆ClFN₂+2

SMILES:

Clc1cccc(F)c1C[NH+]1CC[NH2+]CC1

InChI:

InChI=1/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5861 kcal/mol

Physical Properties
Molecular Weight: 230.714 g/mol	logS: -2.1526	SlogP: -0.2926	Reactive groups: 0

Topological Properties
Globularity: 0.164159	Sterimol/B1: 2.93362	Sterimol/B2: 3.55294	Sterimol/B3: 4.15009
Sterimol/B4: 4.61928	Sterimol/L: 12.4196

Surface and Volume Properties
Accessible surface: 426.303	Positive charged surface: 292.524	Negative charged surface: 133.779	Volume: 219
Hydrophobic surface: 352.588	Hydrophilic surface: 73.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00043652
APOLLO-ZINC00152380