MMsINC Database Search


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MMsINC code: MMs02671145

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2n(cnc12)C

InChI:

InChI=1/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.592 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: -0.79432	SlogP: 0.3968	Reactive groups: 0

Topological Properties
Globularity: 0.022738	Sterimol/B1: 2.37751	Sterimol/B2: 2.51318	Sterimol/B3: 3.17859
Sterimol/B4: 4.75068	Sterimol/L: 10.9676

Surface and Volume Properties
Accessible surface: 347.781	Positive charged surface: 259.468	Negative charged surface: 88.3132	Volume: 156.375
Hydrophobic surface: 222.9	Hydrophilic surface: 124.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.