MMsINC Database Search


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MMsINC code: MMs02214784

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1NC(=O)Nc2n(cnc12)C

InChI:

InChI=1/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.97975 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.90031	SlogP: 0.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0188127	Sterimol/B1: 2.10276	Sterimol/B2: 2.51323	Sterimol/B3: 3.20886
Sterimol/B4: 4.72027	Sterimol/L: 9.81239

Surface and Volume Properties
Accessible surface: 319.634	Positive charged surface: 214.813	Negative charged surface: 104.82	Volume: 135.625
Hydrophobic surface: 146.15	Hydrophilic surface: 173.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.