MMsINC Database Search


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MMsINC code: MMs01191956

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccccc1C1=NOC(C1)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H14FN3O2/c17-13-4-2-1-3-12(13)14-9-15(22-20-14)16(21)19-10-11-5-7-18-8-6-11/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8139 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -2.92541	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0362243	Sterimol/B1: 2.61419	Sterimol/B2: 3.3762	Sterimol/B3: 3.46038
Sterimol/B4: 6.63719	Sterimol/L: 16.712

Surface and Volume Properties
Accessible surface: 539.487	Positive charged surface: 330.291	Negative charged surface: 209.196	Volume: 274.375
Hydrophobic surface: 430.278	Hydrophilic surface: 109.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.