MMsINC Database Search


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MMsINC code: MMs02255615

Type: Neutral
Formula: C₅H₄N₄O

SMILES:

O=C1Nc2c(ncnc2)N1

InChI:

InChI=1/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/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)=10.4458 kcal/mol

Physical Properties
Molecular Weight: 136.114 g/mol	logS: -0.82067	SlogP: 0.434	Reactive groups: 0

Topological Properties
Globularity: 3.35707e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09786	Sterimol/B3: 2.5646
Sterimol/B4: 4.77482	Sterimol/L: 9.81148

Surface and Volume Properties
Accessible surface: 279.499	Positive charged surface: 202.169	Negative charged surface: 77.3299	Volume: 110.875
Hydrophobic surface: 78.8502	Hydrophilic surface: 200.6488

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.