MMsINC Database Search


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MMsINC code: MMs03105920

Type: Neutral
Formula: C₈H₈N₄O₂

SMILES:

O(C)c1nc2N(C)C(=O)C=Nc2cn1

InChI:

InChI=1/C8H8N4O2/c1-12-6(13)4-9-5-3-10-8(14-2)11-7(5)12/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3141 kcal/mol

Physical Properties
Molecular Weight: 192.178 g/mol	logS: -1.6529	SlogP: 0.1639	Reactive groups: 0

Topological Properties
Globularity: 0.0197317	Sterimol/B1: 1.969	Sterimol/B2: 2.37745	Sterimol/B3: 2.38215
Sterimol/B4: 6.4856	Sterimol/L: 12.1222

Surface and Volume Properties
Accessible surface: 368.156	Positive charged surface: 303.802	Negative charged surface: 64.3541	Volume: 169.625
Hydrophobic surface: 241.525	Hydrophilic surface: 126.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.