MMsINC Database Search


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MMsINC code: MMs02305382

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C(Nc1cc(NC(=O)N)cc(N)c1)N

InChI:

InChI=1/C8H11N5O2/c9-4-1-5(12-7(10)14)3-6(2-4)13-8(11)15/h1-3H,9H2,(H3,10,12,14)(H3,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0001 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.40436	SlogP: 0.25	Reactive groups: 0

Topological Properties
Globularity: 0.0166737	Sterimol/B1: 2.35186	Sterimol/B2: 2.74999	Sterimol/B3: 4.05188
Sterimol/B4: 4.62988	Sterimol/L: 13.6389

Surface and Volume Properties
Accessible surface: 406.396	Positive charged surface: 285.739	Negative charged surface: 120.656	Volume: 181.25
Hydrophobic surface: 89.3716	Hydrophilic surface: 317.0244

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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.