MMsINC Database Search


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MMsINC code: MMs02259283

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O(C(=O)N\N=C\c1nc(ccc1)C)C

InChI:

InChI=1/C9H11N3O2/c1-7-4-3-5-8(11-7)6-10-12-9(13)14-2/h3-6H,1-2H3,(H,12,13)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5468 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.05524	SlogP: 1.07992	Reactive groups: 0

Topological Properties
Globularity: 0.0115927	Sterimol/B1: 1.969	Sterimol/B2: 2.37561	Sterimol/B3: 2.51199
Sterimol/B4: 6.79478	Sterimol/L: 12.8566

Surface and Volume Properties
Accessible surface: 429.364	Positive charged surface: 297.319	Negative charged surface: 132.045	Volume: 187.125
Hydrophobic surface: 309.534	Hydrophilic surface: 119.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.