MMsINC Database Search


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MMsINC code: MMs02661714

Type: Neutral
Formula: C₁₂H₁₁FN₄O₃

SMILES:

Fc1cc(C)c(NC(=O)c2n(ncc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C12H11FN4O3/c1-7-5-8(13)3-4-9(7)15-12(18)11-10(17(19)20)6-14-16(11)2/h3-6H,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7063 kcal/mol

Physical Properties
Molecular Weight: 278.243 g/mol	logS: -3.08352	SlogP: 2.38732	Reactive groups: 0

Topological Properties
Globularity: 0.0384855	Sterimol/B1: 2.53896	Sterimol/B2: 2.55537	Sterimol/B3: 3.41754
Sterimol/B4: 6.80938	Sterimol/L: 13.8318

Surface and Volume Properties
Accessible surface: 452.714	Positive charged surface: 245.763	Negative charged surface: 206.95	Volume: 230.625
Hydrophobic surface: 335.254	Hydrophilic surface: 117.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.