MMsINC Database Search


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MMsINC code: MMs02610858

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccncc2)c1)-c1cccnc1

InChI:

InChI=1/C21H16FN5/c22-18-5-3-16(4-6-18)19-12-20(25-13-15-7-10-23-11-8-15)27-21(26-19)17-2-1-9-24-14-17/h1-12,14H,13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6882 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -5.0229	SlogP: 4.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0424588	Sterimol/B1: 2.477	Sterimol/B2: 3.62052	Sterimol/B3: 3.62382
Sterimol/B4: 12.3982	Sterimol/L: 15.4083

Surface and Volume Properties
Accessible surface: 631.145	Positive charged surface: 392.402	Negative charged surface: 227.671	Volume: 341
Hydrophobic surface: 539.94	Hydrophilic surface: 91.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.