MMsINC Database Search


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MMsINC code: MMs03077521

Type: Neutral
Formula: C₁₄H₁₄FN₅O₂

SMILES:

Fc1nc(N)c2nc([nH]c2n1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.394 kcal/mol

Physical Properties
Molecular Weight: 303.297 g/mol	logS: -4.13631	SlogP: 1.68217	Reactive groups: 1

Topological Properties
Globularity: 0.167883	Sterimol/B1: 2.40428	Sterimol/B2: 2.41391	Sterimol/B3: 5.60147
Sterimol/B4: 7.52661	Sterimol/L: 14.705

Surface and Volume Properties
Accessible surface: 523.601	Positive charged surface: 384.192	Negative charged surface: 139.408	Volume: 265.5
Hydrophobic surface: 352.449	Hydrophilic surface: 171.152

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.