MMsINC Database Search


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MMsINC code: MMs00843781

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H15FN4/c1-12-6-8-13(9-7-12)16-10-17(14-4-2-3-5-15(14)19)23-18(22-16)20-11-21-23/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8923 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -5.3005	SlogP: 3.87712	Reactive groups: 0

Topological Properties
Globularity: 0.100528	Sterimol/B1: 3.61644	Sterimol/B2: 3.88187	Sterimol/B3: 4.24292
Sterimol/B4: 6.90685	Sterimol/L: 14.6786

Surface and Volume Properties
Accessible surface: 538.274	Positive charged surface: 306.206	Negative charged surface: 232.068	Volume: 289.625
Hydrophobic surface: 429.614	Hydrophilic surface: 108.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.