MMsINC Database Search


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MMsINC code: MMs02187742

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2nc[nH]c12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.1375 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.90031	SlogP: 0.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0173241	Sterimol/B1: 2.0988	Sterimol/B2: 2.5131	Sterimol/B3: 3.30818
Sterimol/B4: 4.61913	Sterimol/L: 10.5704

Surface and Volume Properties
Accessible surface: 317.513	Positive charged surface: 229.376	Negative charged surface: 88.1372	Volume: 133
Hydrophobic surface: 135.606	Hydrophilic surface: 181.907

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.