MMsINC Database Search


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MMsINC code: MMs00081275

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1ccccc1N1CC(=O)C(C=2NC(=O)c3c(N=2)cccc3)=C1N

InChI:

InChI=1/C18H13FN4O2/c19-11-6-2-4-8-13(11)23-9-14(24)15(16(23)20)17-21-12-7-3-1-5-10(12)18(25)22-17/h1-8H,9,20H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0329 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -5.01665	SlogP: 1.8587	Reactive groups: 1

Topological Properties
Globularity: 0.0447838	Sterimol/B1: 3.52955	Sterimol/B2: 3.63523	Sterimol/B3: 3.85808
Sterimol/B4: 6.5482	Sterimol/L: 16.6806

Surface and Volume Properties
Accessible surface: 540.082	Positive charged surface: 299.469	Negative charged surface: 240.612	Volume: 293.125
Hydrophobic surface: 382.872	Hydrophilic surface: 157.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.