MMsINC Database Search


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MMsINC code: MMs01064983

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1ccc(NC(=O)CN2N=Cc3c([nH]c4c3cccc4)C2=O)cc1

InChI:

InChI=1/C18H13FN4O2/c19-11-5-7-12(8-6-11)21-16(24)10-23-18(25)17-14(9-20-23)13-3-1-2-4-15(13)22-17/h1-9,22H,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1243 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -4.52089	SlogP: 2.7354	Reactive groups: 0

Topological Properties
Globularity: 0.077272	Sterimol/B1: 3.4501	Sterimol/B2: 3.66844	Sterimol/B3: 4.73876
Sterimol/B4: 5.30533	Sterimol/L: 17.6854

Surface and Volume Properties
Accessible surface: 574.424	Positive charged surface: 308.629	Negative charged surface: 259.951	Volume: 298.25
Hydrophobic surface: 425.739	Hydrophilic surface: 148.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.