MMsINC Database Search


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MMsINC code: MMs01012988

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1cc(ccc1)-c1noc(NC(=O)Cn2ncc3c2cccc3)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5631 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -5.20581	SlogP: 3.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0534276	Sterimol/B1: 2.3883	Sterimol/B2: 3.36211	Sterimol/B3: 5.35109
Sterimol/B4: 5.86846	Sterimol/L: 18.5609

Surface and Volume Properties
Accessible surface: 578.944	Positive charged surface: 309.257	Negative charged surface: 263.844	Volume: 300.625
Hydrophobic surface: 475.487	Hydrophilic surface: 103.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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.