MMsINC Database Search


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MMsINC code: MMs02676364

Type: Neutral
Formula: C₅H₄N₄O

SMILES:

O=C1Nc2nc[nH]c2C=N1

InChI:

InChI=1/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.4586 kcal/mol

Physical Properties
Molecular Weight: 136.114 g/mol	logS: -0.96105	SlogP: 0.3741	Reactive groups: 0

Topological Properties
Globularity: 3.17396e-07	Sterimol/B1: 2.09595	Sterimol/B2: 2.09848	Sterimol/B3: 2.53096
Sterimol/B4: 4.8667	Sterimol/L: 9.85848

Surface and Volume Properties
Accessible surface: 279.701	Positive charged surface: 194.764	Negative charged surface: 84.9366	Volume: 112.625
Hydrophobic surface: 82.0419	Hydrophilic surface: 197.6591

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.