MMsINC Database Search


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MMsINC code: MMs00966389

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccccc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C19H14FN3O/c20-15-9-3-4-10-16(15)22-18-13-7-1-2-8-14(13)19(24)23(18)17-11-5-6-12-21-17/h1-12,18,22H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0515 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -4.19091	SlogP: 4.0873	Reactive groups: 0

Topological Properties
Globularity: 0.105413	Sterimol/B1: 3.36369	Sterimol/B2: 3.45739	Sterimol/B3: 4.47933
Sterimol/B4: 8.15124	Sterimol/L: 13.4275

Surface and Volume Properties
Accessible surface: 532.195	Positive charged surface: 296.898	Negative charged surface: 235.297	Volume: 293.5
Hydrophobic surface: 467.178	Hydrophilic surface: 65.017

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