MMsINC Database Search


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MMsINC code: MMs00103319

Type: Neutral
Formula: C₁₃H₁₄FN₂+

SMILES:

Fc1ccc(cc1)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C13H13FN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3189 kcal/mol

Physical Properties
Molecular Weight: 217.267 g/mol	logS: -1.90573	SlogP: 2.0171	Reactive groups: 0

Topological Properties
Globularity: 0.124348	Sterimol/B1: 2.66628	Sterimol/B2: 2.74933	Sterimol/B3: 4.46665
Sterimol/B4: 4.91746	Sterimol/L: 14.0862

Surface and Volume Properties
Accessible surface: 456.885	Positive charged surface: 299.748	Negative charged surface: 157.138	Volume: 221.625
Hydrophobic surface: 408.543	Hydrophilic surface: 48.342

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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Ions/Tautomers related molecules

MMs00103320
ASINEX-ZINC00266922