MMsINC Database Search


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MMsINC code: MMs02323393

Type: Neutral
Formula: C₆H₆N₄O

SMILES:

O=C1N=CN(c2nc[nH]c12)C

InChI:

InChI=1/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.35259 kcal/mol

Physical Properties
Molecular Weight: 150.141 g/mol	logS: -1.05014	SlogP: 0.028	Reactive groups: 0

Topological Properties
Globularity: 0.023416	Sterimol/B1: 2.37349	Sterimol/B2: 2.37661	Sterimol/B3: 2.7985
Sterimol/B4: 5.48299	Sterimol/L: 9.2397

Surface and Volume Properties
Accessible surface: 308.737	Positive charged surface: 233.369	Negative charged surface: 75.3684	Volume: 132
Hydrophobic surface: 156.338	Hydrophilic surface: 152.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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.