MMsINC Database Search


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MMsINC code: MMs01064994

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C18H13FN4O2/c19-13-6-2-4-8-15(13)21-16(24)10-23-18(25)17-12(9-20-23)11-5-1-3-7-14(11)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)=103.178 kcal/mol

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

Topological Properties
Globularity: 0.0773584	Sterimol/B1: 3.51278	Sterimol/B2: 3.73231	Sterimol/B3: 4.70375
Sterimol/B4: 5.31036	Sterimol/L: 17.703

Surface and Volume Properties
Accessible surface: 573.007	Positive charged surface: 309.63	Negative charged surface: 257.533	Volume: 298.25
Hydrophobic surface: 426.941	Hydrophilic surface: 146.066

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.