MMsINC Database Search


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MMsINC code: MMs00399778

Type: Neutral
Formula: C₁₈H₁₅FN₆O

SMILES:

Fc1ccccc1C(n1nnc(c1)C(=O)Nc1cc2nc[nH]c2cc1)C

InChI:

InChI=1/C18H15FN6O/c1-11(13-4-2-3-5-14(13)19)25-9-17(23-24-25)18(26)22-12-6-7-15-16(8-12)21-10-20-15/h2-11H,1H3,(H,20,21)(H,22,26)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3627 kcal/mol

Physical Properties
Molecular Weight: 350.357 g/mol	logS: -4.16789	SlogP: 3.2506	Reactive groups: 0

Topological Properties
Globularity: 0.0539135	Sterimol/B1: 1.969	Sterimol/B2: 2.72629	Sterimol/B3: 5.47137
Sterimol/B4: 6.09874	Sterimol/L: 17.8603

Surface and Volume Properties
Accessible surface: 592.601	Positive charged surface: 334.777	Negative charged surface: 257.824	Volume: 312.75
Hydrophobic surface: 424.498	Hydrophilic surface: 168.103

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.