MMsINC Database Search


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MMsINC code: MMs03458758

Type: Neutral
Formula: C₁₀H₁₁FN₄O₃

SMILES:

FC1CC(OC1CO)n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C10H11FN4O3/c11-5-1-7(18-6(5)2-16)15-4-14-8-9(15)12-3-13-10(8)17/h3-7,16H,1-2H2,(H,12,13,17)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9066 kcal/mol

Physical Properties
Molecular Weight: 254.221 g/mol	logS: -1.54527	SlogP: 0.6104	Reactive groups: 0

Topological Properties
Globularity: 0.0615522	Sterimol/B1: 2.50646	Sterimol/B2: 3.05032	Sterimol/B3: 3.63906
Sterimol/B4: 5.18652	Sterimol/L: 13.0451

Surface and Volume Properties
Accessible surface: 429.673	Positive charged surface: 283.676	Negative charged surface: 145.997	Volume: 209.625
Hydrophobic surface: 193.317	Hydrophilic surface: 236.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.