MMsINC Database Search


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MMsINC code: MMs02125377

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2ncn(c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.5491 kcal/mol

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

Topological Properties
Globularity: 0.026921	Sterimol/B1: 2.10263	Sterimol/B2: 2.38049	Sterimol/B3: 2.51317
Sterimol/B4: 5.54652	Sterimol/L: 10.354

Surface and Volume Properties
Accessible surface: 341.036	Positive charged surface: 264.629	Negative charged surface: 76.4076	Volume: 154.375
Hydrophobic surface: 198.319	Hydrophilic surface: 142.717

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.