MMsINC Database Search


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MMsINC code: MMs03017921

Type: Neutral
Formula: C₁₀H₁₀FN₅O₃

SMILES:

FC1=CC(OC1CO)n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H10FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h1,3,5-6,17H,2H2,(H3,12,14,15,18)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4636 kcal/mol

Physical Properties
Molecular Weight: 267.22 g/mol	logS: -1.9658	SlogP: -0.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0483744	Sterimol/B1: 2.57993	Sterimol/B2: 3.08146	Sterimol/B3: 3.27427
Sterimol/B4: 5.80801	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 449.068	Positive charged surface: 294.517	Negative charged surface: 154.551	Volume: 212.125
Hydrophobic surface: 188.557	Hydrophilic surface: 260.511

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.