MMsINC Database Search


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MMsINC code: MMs01225568

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

OC(=O)c1cc(NC(NC(N)=N)=N)ccc1

InChI:

InChI=1/C9H11N5O2/c10-8(11)14-9(12)13-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)(H6,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.39301 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -2.13363	SlogP: 0.21454	Reactive groups: 0

Topological Properties
Globularity: 0.0421671	Sterimol/B1: 2.68768	Sterimol/B2: 2.87111	Sterimol/B3: 2.88225
Sterimol/B4: 6.35347	Sterimol/L: 13.3361

Surface and Volume Properties
Accessible surface: 424.445	Positive charged surface: 268.285	Negative charged surface: 156.16	Volume: 198.25
Hydrophobic surface: 135.389	Hydrophilic surface: 289.056

Pharmacophoric Properties
Hydrogen bond donors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.