MMsINC Database Search


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MMsINC code: MMs03217467

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

OC1N(N=O)C(CC1)c1cccnc1

InChI:

InChI=1/C9H11N3O2/c13-9-4-3-8(12(9)11-14)7-2-1-5-10-6-7/h1-2,5-6,8-9,13H,3-4H2/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1513 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -0.53116	SlogP: 1.3138	Reactive groups: 0

Topological Properties
Globularity: 0.151809	Sterimol/B1: 3.14824	Sterimol/B2: 3.37632	Sterimol/B3: 3.83008
Sterimol/B4: 4.52067	Sterimol/L: 11.2853

Surface and Volume Properties
Accessible surface: 370.833	Positive charged surface: 229.88	Negative charged surface: 140.954	Volume: 177.875
Hydrophobic surface: 312.32	Hydrophilic surface: 58.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.