MMsINC Database Search


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MMsINC code: MMs02214045

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=C(N)c1nccnc1NC(=O)C

InChI:

InChI=1/C7H8N4O2/c1-4(12)11-7-5(6(8)13)9-2-3-10-7/h2-3H,1H3,(H2,8,13)(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8578 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: 0.20565	SlogP: -0.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0136716	Sterimol/B1: 2.07819	Sterimol/B2: 2.51232	Sterimol/B3: 4.35908
Sterimol/B4: 5.31501	Sterimol/L: 10.6718

Surface and Volume Properties
Accessible surface: 356.815	Positive charged surface: 260.661	Negative charged surface: 96.1546	Volume: 154.875
Hydrophobic surface: 183.096	Hydrophilic surface: 173.719

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.