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MMsINC code: MMs02701761

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(N)\C(=C\c1cc([nH]c1C)C)\C#N

InChI:

InChI=1/C10H11N3O/c1-6-3-8(7(2)13-6)4-9(5-11)10(12)14/h3-4,13H,1-2H3,(H2,12,14)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3919 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.59978	SlogP: 1.02382	Reactive groups: 1

Topological Properties
Globularity: 0.0266922	Sterimol/B1: 2.16021	Sterimol/B2: 2.48055	Sterimol/B3: 2.8385
Sterimol/B4: 6.70022	Sterimol/L: 12.2505

Surface and Volume Properties
Accessible surface: 404.639	Positive charged surface: 232.721	Negative charged surface: 171.918	Volume: 185.5
Hydrophobic surface: 209.355	Hydrophilic surface: 195.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.