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MMsINC code: MMs02638201

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

OC(=O)Cn1nnc(c1)-c1ccccc1

InChI:

InChI=1/C10H9N3O2/c14-10(15)7-13-6-9(11-12-13)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1182 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -1.62621	SlogP: 1.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0283124	Sterimol/B1: 2.7058	Sterimol/B2: 3.2986	Sterimol/B3: 3.56313
Sterimol/B4: 4.00664	Sterimol/L: 14.2274

Surface and Volume Properties
Accessible surface: 407.897	Positive charged surface: 212.493	Negative charged surface: 195.404	Volume: 185.125
Hydrophobic surface: 254.984	Hydrophilic surface: 152.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02638202
PUBCHEM-ZINC00194537