MMsINC Database Search


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MMsINC code: MMs00024953

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1NC(=O)N(c2nc[nH]c12)C

InChI:

InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.3623 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.90031	SlogP: -0.2907	Reactive groups: 0

Topological Properties
Globularity: 0.022847	Sterimol/B1: 2.09893	Sterimol/B2: 2.34994	Sterimol/B3: 2.51266
Sterimol/B4: 5.86363	Sterimol/L: 9.04484

Surface and Volume Properties
Accessible surface: 316.733	Positive charged surface: 229.511	Negative charged surface: 87.2221	Volume: 134.875
Hydrophobic surface: 137.208	Hydrophilic surface: 179.525

Pharmacophoric Properties
Hydrogen bond donors: 3	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.