MMsINC Database Search


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MMsINC code: MMs00631052

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccccc1

InChI:

InChI=1/C17H15FN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.13 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -4.45698	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.154086	Sterimol/B1: 2.097	Sterimol/B2: 3.39486	Sterimol/B3: 4.47765
Sterimol/B4: 7.92058	Sterimol/L: 14.4278

Surface and Volume Properties
Accessible surface: 519.571	Positive charged surface: 303.2	Negative charged surface: 216.371	Volume: 279.75
Hydrophobic surface: 421.622	Hydrophilic surface: 97.949

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.