MMsINC Database Search


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MMsINC code: MMs02611544

Type: Neutral
Formula: C₁₈H₁₅FN₄O₂

SMILES:

Fc1cc(NC(=O)N2CC3=C(N=C4N(C=CC=C4)C3=O)CC2)ccc1

InChI:

InChI=1/C18H15FN4O2/c19-12-4-3-5-13(10-12)20-18(25)22-9-7-15-14(11-22)17(24)23-8-2-1-6-16(23)21-15/h1-6,8,10H,7,9,11H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.346 kcal/mol

Physical Properties
Molecular Weight: 338.342 g/mol	logS: -3.85363	SlogP: 2.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0376654	Sterimol/B1: 2.2844	Sterimol/B2: 3.78418	Sterimol/B3: 4.43103
Sterimol/B4: 5.48376	Sterimol/L: 17.7795

Surface and Volume Properties
Accessible surface: 562.634	Positive charged surface: 322.957	Negative charged surface: 239.678	Volume: 300.375
Hydrophobic surface: 471.114	Hydrophilic surface: 91.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.