MMsINC Database Search


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MMsINC code: MMs01745727

Type: Neutral
Formula: C₁₈H₁₃FN₄O

SMILES:

Fc1ccc(cc1)\C=N\N1C(=Nc2c([nH]c3c2cccc3)C1=O)C

InChI:

InChI=1/C18H13FN4O/c1-11-21-16-14-4-2-3-5-15(14)22-17(16)18(24)23(11)20-10-12-6-8-13(19)9-7-12/h2-10,22H,1H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5607 kcal/mol

Physical Properties
Molecular Weight: 320.327 g/mol	logS: -4.83776	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.033171	Sterimol/B1: 2.30509	Sterimol/B2: 3.22102	Sterimol/B3: 3.61454
Sterimol/B4: 7.00817	Sterimol/L: 18.3162

Surface and Volume Properties
Accessible surface: 560.376	Positive charged surface: 296.183	Negative charged surface: 258.054	Volume: 291.375
Hydrophobic surface: 466.744	Hydrophilic surface: 93.632

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.