MMsINC Database Search


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MMsINC code: MMs02332049

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O(\N=C\c1ncccc1)C(=O)NC

InChI:

InChI=1/C8H9N3O2/c1-9-8(12)13-11-6-7-4-2-3-5-10-7/h2-6H,1H3,(H,9,12)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2592 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -0.65032	SlogP: 0.7715	Reactive groups: 0

Topological Properties
Globularity: 0.00529438	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 3.72241
Sterimol/B4: 4.12844	Sterimol/L: 14.2573

Surface and Volume Properties
Accessible surface: 394.108	Positive charged surface: 286.422	Negative charged surface: 107.686	Volume: 167.5
Hydrophobic surface: 278.425	Hydrophilic surface: 115.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.