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MMsINC code: MMs00003202

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc[nH]c12)C

InChI:

InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.5736 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: -0.79432	SlogP: 0.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0337711	Sterimol/B1: 2.06122	Sterimol/B2: 2.37474	Sterimol/B3: 2.51273
Sterimol/B4: 6.96651	Sterimol/L: 10.4042

Surface and Volume Properties
Accessible surface: 343.416	Positive charged surface: 272.824	Negative charged surface: 70.5918	Volume: 155.375
Hydrophobic surface: 213.088	Hydrophilic surface: 130.328

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.