MMsINC Database Search


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MMsINC code: MMs02372575

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O=C1NC(=O)Nc2[nH]c3c(c12)cccc3C

InChI:

InChI=1/C11H9N3O2/c1-5-3-2-4-6-7-9(12-8(5)6)13-11(16)14-10(7)15/h2-4H,1H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.44048 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.69953	SlogP: 1.75162	Reactive groups: 0

Topological Properties
Globularity: 0.00862502	Sterimol/B1: 2.11135	Sterimol/B2: 2.24713	Sterimol/B3: 2.51259
Sterimol/B4: 6.14838	Sterimol/L: 12.029

Surface and Volume Properties
Accessible surface: 387	Positive charged surface: 205.523	Negative charged surface: 175.665	Volume: 188.75
Hydrophobic surface: 221.314	Hydrophilic surface: 165.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.