MMsINC Database Search


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MMsINC code: MMs00854856

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1cc(ccc1)C

InChI:

InChI=1/C18H17FN4/c1-12-3-2-4-14(9-12)17-10-16(13-5-7-15(19)8-6-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7847 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -4.9309	SlogP: 4.06292	Reactive groups: 0

Topological Properties
Globularity: 0.136417	Sterimol/B1: 2.21339	Sterimol/B2: 2.90132	Sterimol/B3: 5.34229
Sterimol/B4: 8.28783	Sterimol/L: 15.3052

Surface and Volume Properties
Accessible surface: 542.685	Positive charged surface: 327.384	Negative charged surface: 215.301	Volume: 295.75
Hydrophobic surface: 446.078	Hydrophilic surface: 96.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.