MMsINC Database Search


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MMsINC code: MMs03740362

Type: Neutral
Formula: C₁₈H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1c2n(nc1-c1nc(ccc1)C)CC=C2

InChI:

InChI=1/C18H14FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7628 kcal/mol

Physical Properties
Molecular Weight: 291.329 g/mol	logS: -4.63666	SlogP: 4.35282	Reactive groups: 0

Topological Properties
Globularity: 0.0912834	Sterimol/B1: 2.62412	Sterimol/B2: 4.27897	Sterimol/B3: 5.64815
Sterimol/B4: 6.25964	Sterimol/L: 13.777

Surface and Volume Properties
Accessible surface: 509.019	Positive charged surface: 292.449	Negative charged surface: 216.57	Volume: 279.375
Hydrophobic surface: 444.602	Hydrophilic surface: 64.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.