MMsINC Database Search


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MMsINC code: MMs00596481

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1cc(ccc1)C1n2ncnc2NC(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17FN4/c1-12-5-7-13(8-6-12)16-10-17(14-3-2-4-15(19)9-14)23-18(22-16)20-11-21-23/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)=68.1157 kcal/mol

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

Topological Properties
Globularity: 0.125132	Sterimol/B1: 3.30088	Sterimol/B2: 3.84066	Sterimol/B3: 4.49234
Sterimol/B4: 6.94329	Sterimol/L: 15.1464

Surface and Volume Properties
Accessible surface: 553.721	Positive charged surface: 331.694	Negative charged surface: 222.028	Volume: 297.125
Hydrophobic surface: 452.997	Hydrophilic surface: 100.724

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.