MMsINC Database Search


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MMsINC code: MMs00854638

Type: Neutral
Formula: C₁₈H₁₈FN₅

SMILES:

Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccc(cc1)C)N

InChI:

InChI=1/C18H18FN5/c1-11-2-4-12(5-3-11)15-10-16(13-6-8-14(19)9-7-13)24-18(21-15)22-17(20)23-24/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2298 kcal/mol

Physical Properties
Molecular Weight: 323.375 g/mol	logS: -5.25352	SlogP: 3.64512	Reactive groups: 0

Topological Properties
Globularity: 0.229986	Sterimol/B1: 2.51154	Sterimol/B2: 3.91218	Sterimol/B3: 6.14376
Sterimol/B4: 7.17679	Sterimol/L: 14.7235

Surface and Volume Properties
Accessible surface: 561.48	Positive charged surface: 336.426	Negative charged surface: 225.054	Volume: 303.5
Hydrophobic surface: 414.383	Hydrophilic surface: 147.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.