MMsINC Database Search


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MMsINC code: MMs02218553

Type: Neutral
Formula: C₆H₈N₄O₂

SMILES:

O=C(N)c1nc[nH]c1NC(=O)C

InChI:

InChI=1/C6H8N4O2/c1-3(11)10-6-4(5(7)12)8-2-9-6/h2H,1H3,(H2,7,12)(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0843 kcal/mol

Physical Properties
Molecular Weight: 168.156 g/mol	logS: -0.91485	SlogP: -0.533	Reactive groups: 0

Topological Properties
Globularity: 0.0128858	Sterimol/B1: 2.37454	Sterimol/B2: 2.37557	Sterimol/B3: 3.15112
Sterimol/B4: 5.59922	Sterimol/L: 11.076

Surface and Volume Properties
Accessible surface: 339.25	Positive charged surface: 233.649	Negative charged surface: 105.6	Volume: 146.125
Hydrophobic surface: 166.369	Hydrophilic surface: 172.881

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.