MMsINC Database Search


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MMsINC code: MMs01735962

Type: Neutral
Formula: C₂₀H₁₈FN₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H18FN5/c1-13-3-8-18(14(2)9-13)26-20-17(11-25-26)19(23-12-24-20)22-10-15-4-6-16(21)7-5-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8122 kcal/mol

Physical Properties
Molecular Weight: 347.397 g/mol	logS: -5.85782	SlogP: 4.44994	Reactive groups: 0

Topological Properties
Globularity: 0.0374827	Sterimol/B1: 3.62828	Sterimol/B2: 3.68571	Sterimol/B3: 4.56953
Sterimol/B4: 4.8756	Sterimol/L: 19.5725

Surface and Volume Properties
Accessible surface: 617.699	Positive charged surface: 384.687	Negative charged surface: 228.659	Volume: 330.625
Hydrophobic surface: 539.335	Hydrophilic surface: 78.364

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.