MMsINC Database Search


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MMsINC code: MMs01737840

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CNC3=O)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.427 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.58093	SlogP: 1.5797	Reactive groups: 0

Topological Properties
Globularity: 0.00600265	Sterimol/B1: 2.3742	Sterimol/B2: 2.37492	Sterimol/B3: 3.76684
Sterimol/B4: 4.05059	Sterimol/L: 13.8226

Surface and Volume Properties
Accessible surface: 404.939	Positive charged surface: 271.075	Negative charged surface: 127.325	Volume: 193.125
Hydrophobic surface: 241.971	Hydrophilic surface: 162.968

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