MMsINC Database Search


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MMsINC code: MMs00631086

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccccc1)N

InChI:

InChI=1/C17H16FN5/c18-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)20-17-21-16(19)22-23(15)17/h1-9,14-15H,10H2,(H3,19,20,21,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2221 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -4.7796	SlogP: 3.3367	Reactive groups: 0

Topological Properties
Globularity: 0.146663	Sterimol/B1: 3.55248	Sterimol/B2: 4.16013	Sterimol/B3: 4.30174
Sterimol/B4: 7.14415	Sterimol/L: 14.2063

Surface and Volume Properties
Accessible surface: 546.475	Positive charged surface: 320.699	Negative charged surface: 225.776	Volume: 290
Hydrophobic surface: 399.616	Hydrophilic surface: 146.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.