MMsINC Database Search


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MMsINC code: MMs02865465

Type: Ionized
Formula: C₁₄H₁₂FN₄O+

SMILES:

Fc1cc(-c2[nH]c3cc(ccc3n2)C(=[NH2+])N)c(O)cc1

InChI:

InChI=1/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2557 kcal/mol

Physical Properties
Molecular Weight: 271.275 g/mol	logS: -4.85176	SlogP: 0.539	Reactive groups: 0

Topological Properties
Globularity: 0.0171367	Sterimol/B1: 2.66928	Sterimol/B2: 3.00647	Sterimol/B3: 3.05329
Sterimol/B4: 5.66372	Sterimol/L: 15.8995

Surface and Volume Properties
Accessible surface: 477.153	Positive charged surface: 289.155	Negative charged surface: 187.998	Volume: 242.125
Hydrophobic surface: 291.691	Hydrophilic surface: 185.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02865464
PUBCHEM-ZINC02047580