MMsINC Database Search


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MMsINC code: MMs02500788

Type: Neutral
Formula: C₁₀H₁₁FN₄O₂

SMILES:

FC1CC(OC1n1c2ncncc2nc1)CO

InChI:

InChI=1/C10H11FN4O2/c11-7-1-6(3-16)17-10(7)15-5-14-8-2-12-4-13-9(8)15/h2,4-7,10,16H,1,3H2/t6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2323 kcal/mol

Physical Properties
Molecular Weight: 238.222 g/mol	logS: -1.86108	SlogP: 0.9596	Reactive groups: 0

Topological Properties
Globularity: 0.0696622	Sterimol/B1: 2.89289	Sterimol/B2: 2.99428	Sterimol/B3: 3.0209
Sterimol/B4: 5.12198	Sterimol/L: 12.9961

Surface and Volume Properties
Accessible surface: 424.205	Positive charged surface: 317.513	Negative charged surface: 106.692	Volume: 202.5
Hydrophobic surface: 241.004	Hydrophilic surface: 183.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.