MMsINC Database Search


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MMsINC code: MMs02695200

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C21H18FN3/c1-14-20(16-6-2-4-8-18(16)24-14)21(15-10-12-23-13-11-15)25-19-9-5-3-7-17(19)22/h2-13,21,24-25H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5433 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -4.35727	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.336088	Sterimol/B1: 2.38848	Sterimol/B2: 3.14988	Sterimol/B3: 7.22533
Sterimol/B4: 8.09791	Sterimol/L: 14.4347

Surface and Volume Properties
Accessible surface: 562.034	Positive charged surface: 335.347	Negative charged surface: 223.467	Volume: 323.75
Hydrophobic surface: 514.862	Hydrophilic surface: 47.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.