MMsINC Database Search


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MMsINC code: MMs02641973

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccc(cc1)C1Nc2n(nnn2)C(C1)c1ccccc1C

InChI:

InChI=1/C17H16FN5/c1-11-4-2-3-5-14(11)16-10-15(12-6-8-13(18)9-7-12)19-17-20-21-22-23(16)17/h2-9,15-16H,10H2,1H3,(H,19,20,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.214 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -4.28298	SlogP: 3.45792	Reactive groups: 0

Topological Properties
Globularity: 0.201513	Sterimol/B1: 1.969	Sterimol/B2: 2.76292	Sterimol/B3: 6.6129
Sterimol/B4: 6.82656	Sterimol/L: 14.4097

Surface and Volume Properties
Accessible surface: 526.057	Positive charged surface: 262.1	Negative charged surface: 230.516	Volume: 289.5
Hydrophobic surface: 450.683	Hydrophilic surface: 75.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.