MMsINC Database Search


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MMsINC code: MMs02203735

Type: Neutral
Formula: C₁₈H₁₄FN₃

SMILES:

Fc1ccc(N\N=C(/c2ccccc2)\c2ccncc2)cc1

InChI:

InChI=1/C18H14FN3/c19-16-6-8-17(9-7-16)21-22-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,21H/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0054 kcal/mol

Physical Properties
Molecular Weight: 291.329 g/mol	logS: -4.11045	SlogP: 4.0852	Reactive groups: 0

Topological Properties
Globularity: 0.031066	Sterimol/B1: 2.78423	Sterimol/B2: 2.99382	Sterimol/B3: 3.04867
Sterimol/B4: 8.65771	Sterimol/L: 14.9288

Surface and Volume Properties
Accessible surface: 532.091	Positive charged surface: 303.875	Negative charged surface: 228.217	Volume: 283
Hydrophobic surface: 498.732	Hydrophilic surface: 33.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.