MMsINC Database Search


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MMsINC code: MMs00016871

Type: Neutral
Formula: C₅H₄N₄O₂

SMILES:

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

InChI:

InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.9449 kcal/mol

Physical Properties
Molecular Weight: 152.113 g/mol	logS: -1.0063	SlogP: -0.315	Reactive groups: 0

Topological Properties
Globularity: 2.71504e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09787	Sterimol/B3: 3.13221
Sterimol/B4: 4.81338	Sterimol/L: 9.89678

Surface and Volume Properties
Accessible surface: 289.432	Positive charged surface: 185.658	Negative charged surface: 103.774	Volume: 117.75
Hydrophobic surface: 60.381	Hydrophilic surface: 229.051

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.