MMsINC Database Search


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MMsINC code: MMs00916826

Type: Neutral
Formula: C₆H₉N₃O₂

SMILES:

OC(=O)C(N)Cc1[nH]cnc1

InChI:

InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7499 kcal/mol

Physical Properties
Molecular Weight: 155.157 g/mol	logS: 0.13575	SlogP: -0.63593	Reactive groups: 0

Topological Properties
Globularity: 0.0967507	Sterimol/B1: 2.42512	Sterimol/B2: 2.61602	Sterimol/B3: 3.28093
Sterimol/B4: 4.94576	Sterimol/L: 11.1894

Surface and Volume Properties
Accessible surface: 328.396	Positive charged surface: 240.717	Negative charged surface: 87.6792	Volume: 140.5
Hydrophobic surface: 144.886	Hydrophilic surface: 183.51

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.