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MMsINC code: MMs02451931

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O(C(=O)\C=C/c1c2nccnc2[nH]c1)C

InChI:

InChI=1/C10H9N3O2/c1-15-8(14)3-2-7-6-13-10-9(7)11-4-5-12-10/h2-6H,1H3,(H,12,13)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6869 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -1.72447	SlogP: 1.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0919514	Sterimol/B1: 2.46093	Sterimol/B2: 2.9825	Sterimol/B3: 4.15759
Sterimol/B4: 5.0134	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 400.051	Positive charged surface: 303.436	Negative charged surface: 96.6154	Volume: 186
Hydrophobic surface: 293.721	Hydrophilic surface: 106.33

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: no related molecules available.