MMsINC Database Search


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MMsINC code: MMs02818939

Type: Neutral
Formula: C₈H₁₀N₄O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)CO)C

InChI:

InChI=1/C8H10N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h13H,3H2,1-2H3,(H,10,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4151 kcal/mol

Physical Properties
Molecular Weight: 210.193 g/mol	logS: -0.39716	SlogP: -0.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0432148	Sterimol/B1: 2.5099	Sterimol/B2: 2.93349	Sterimol/B3: 3.05659
Sterimol/B4: 5.85787	Sterimol/L: 11.3281

Surface and Volume Properties
Accessible surface: 387.362	Positive charged surface: 293.201	Negative charged surface: 94.1617	Volume: 179.375
Hydrophobic surface: 183.001	Hydrophilic surface: 204.361

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.