MMsINC Database Search


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MMsINC code: MMs02216634

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1NC(=O)Nc2nc([nH]c12)C

InChI:

InChI=1/C6H6N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H3,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.0867 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.99859	SlogP: -0.00658	Reactive groups: 0

Topological Properties
Globularity: 0.014731	Sterimol/B1: 2.0976	Sterimol/B2: 2.51285	Sterimol/B3: 3.46011
Sterimol/B4: 4.52602	Sterimol/L: 10.7268

Surface and Volume Properties
Accessible surface: 325.629	Positive charged surface: 197.215	Negative charged surface: 128.414	Volume: 135
Hydrophobic surface: 101.151	Hydrophilic surface: 224.478

Pharmacophoric Properties
Hydrogen bond donors: 4	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.