MMsINC Database Search


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MMsINC code: MMs02125392

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

O=C1NC(=O)N(c2nc[nH]c12)CCC

InChI:

InChI=1/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.3404 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -1.42929	SlogP: 0.4895	Reactive groups: 0

Topological Properties
Globularity: 0.0646335	Sterimol/B1: 2.41211	Sterimol/B2: 3.02893	Sterimol/B3: 4.35095
Sterimol/B4: 4.89574	Sterimol/L: 11.1014

Surface and Volume Properties
Accessible surface: 370.373	Positive charged surface: 260.173	Negative charged surface: 110.2	Volume: 169.5
Hydrophobic surface: 179.389	Hydrophilic surface: 190.984

Pharmacophoric Properties
Hydrogen bond donors: 3	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.