MMsINC Database Search


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MMsINC code: MMs02396473

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C1N(CC)C(=O)N(c2n[nH]nc12)CC

InChI:

InChI=1/C8H11N5O2/c1-3-12-6-5(9-11-10-6)7(14)13(4-2)8(12)15/h3-4H2,1-2H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3702 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -0.80082	SlogP: 0.2267	Reactive groups: 0

Topological Properties
Globularity: 0.101583	Sterimol/B1: 2.23147	Sterimol/B2: 2.29836	Sterimol/B3: 3.4377
Sterimol/B4: 6.94853	Sterimol/L: 10.8119

Surface and Volume Properties
Accessible surface: 388.475	Positive charged surface: 258.539	Negative charged surface: 129.936	Volume: 183.375
Hydrophobic surface: 179.217	Hydrophilic surface: 209.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.